N-[(2-iodophenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

Update Time: 2025-04-25 16:51:01

	Common Name	N-[(2-iodophenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide	English Name	N-[(2-iodophenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
	CAS NO.	N/A	Molecular Weight	581.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₂₄IN₃O₂S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-[(2-iodophenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

Molecular Formula	C27H24IN3O2S
Molecular Weight	581.5
Exact Mass	581.06340
LogP	7.40
Standard SMILES	CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3I)c3ccccc3n2)c1
Canonical SMILES	CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=CC=CC=C4I
Isomeric SMILES	CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=CC=CC=C4I
Standard InChI Identifier	InChI=1S/C27H24IN3O2S/c1-17(2)16-33-19-9-7-8-18(14-19)25-15-21(20-10-3-5-12-23(20)29-25)26(32)31-27(34)30-24-13-6-4-11-22(24)28/h3-15,17H,16H2,1-2H3,(H2,30,31,32,34)
Standard InChI Key	HAKXNFSWTJZTII-UHFFFAOYSA-N
Compound Complexity	693.00
computational chemistry	Hydrogen Bond Acceptor Count：4 Hydrogen Bond Donor Count：2 Rotatable Bond Count：6 Heavy Atom Count：34 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：581.06340