N-(3-chloro-4-fluorophenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide

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

	Common Name	N-(3-chloro-4-fluorophenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide	English Name	N-(3-chloro-4-fluorophenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
	CAS NO.	N/A	Molecular Weight	373.9
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₉H₁₇ClFN₃S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-(3-chloro-4-fluorophenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide

Molecular Formula	C19H17ClFN3S
Molecular Weight	373.9
Exact Mass	373.0815746
LogP	4.10
Standard SMILES	N#CC1(c2ccccc2)CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
Canonical SMILES	C1CN(CCC1(C#N)C2=CC=CC=C2)C(=S)NC3=CC(=C(C=C3)F)Cl
Isomeric SMILES	C1CN(CCC1(C#N)C2=CC=CC=C2)C(=S)NC3=CC(=C(C=C3)F)Cl
Standard InChI Identifier	InChI=1S/C19H17ClFN3S/c20-16-12-15(6-7-17(16)21)23-18(25)24-10-8-19(13-22,9-11-24)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,23,25)
Standard InChI Key	LOYQHUZZUPPUIZ-UHFFFAOYSA-N
Compound Complexity	520.00
computational chemistry	Hydrogen Bond Acceptor Count：3 Hydrogen Bond Donor Count：1 Rotatable Bond Count：2 Heavy Atom Count：25 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：373.0815746