2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide

C26H18ClFN4OS — CID 2379084

IUPAC2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide
SMILESN#CCCN(C(=S)NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccccc1F
InChIInChI=1S/C26H18ClFN4OS/c27-20-10-3-1-9-18(20)23-16-19(17-8-2-5-12-22(17)30-23)25(33)31-26(34)32(15-7-14-29)24-13-6-4-11-21(24)28/h1-6,8-13,16H,7,15H2,(H,31,33,34)
InChIKeyCXYOKXOSLGDRHQ-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.13
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide (PubChem CID 2379084) has the molecular formula C26H18ClFN4OS and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide
PubChem CID2379084
Molecular FormulaC26H18ClFN4OS
Molecular Weight488.98 g/mol
Exact Mass488.09
IUPAC Name2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide
SMILESN#CCCN(C(=S)NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccccc1F
InChIInChI=1S/C26H18ClFN4OS/c27-20-10-3-1-9-18(20)23-16-19(17-8-2-5-12-22(17)30-23)25(33)31-26(34)32(15-7-14-29)24-13-6-4-11-21(24)28/h1-6,8-13,16H,7,15H2,(H,31,33,34)
InChIKeyCXYOKXOSLGDRHQ-UHFFFAOYSA-N
XLogP6.13
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 30395614
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
N-(2-amino-2-oxoethoxy)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 167970107
2-(2-chlorophenyl)-N-(pentan-3-ylideneamino)quinoline-4-carboxamide
CID 16553720
N-[(Z)-butan-2-ylideneamino]-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 7933434
2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
CID 97086947
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012
2-(2-chlorophenyl)-N-(2,6-dimethylphenyl)quinoline-4-carboxamide
CID 5128996
methyl 4-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]butanoate
CID 30591047
2-(2-chlorophenyl)-N'-(2-chloropyridine-4-carbonyl)quinoline-4-carbohydrazide
CID 46523882

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide (CID 2379084) is 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide is N#CCCN(C(=S)NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccccc1F.
What is the InChIKey of 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide?
The InChIKey is CXYOKXOSLGDRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4OS/c27-20-10-3-1-9-18(20)23-16-19(17-8-2-5-12-22(17)30-23)25(33)31-26(34)32(15-7-14-29)24-13-6-4-11-21(24)28/h1-6,8-13,16H,7,15H2,(H,31,33,34).
What are the key properties of 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[2-cyanoethyl-(2-fluorophenyl)carbamothioyl]quinoline-4-carboxamide is sourced from PubChem (CID 2379084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).