4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide

C14H12ClN3OS — CID 880481

IUPAC4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H12ClN3OS/c1-9-3-2-4-12(16-9)17-14(20)18-13(19)10-5-7-11(15)8-6-10/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyCFFLRWMAYJYPSO-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.17
Rot. Bonds2

About 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide

4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 880481) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
PubChem CID880481
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H12ClN3OS/c1-9-3-2-4-12(16-9)17-14(20)18-13(19)10-5-7-11(15)8-6-10/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyCFFLRWMAYJYPSO-UHFFFAOYSA-N
XLogP3.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide
CID 3757488
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
N-[(6-methyl-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1224409
5-chloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947279
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 741782
N-(6-methyl-2-pyridinyl)-4-(methylsulfanylmethyl)benzamide
CID 18107198
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-2-pyridinyl)propanamide
CID 800401
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
3,4-diamino-N-(6-methyl-2-pyridinyl)benzamide
CID 22411201

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide (CID 880481) is 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide is Cc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is CFFLRWMAYJYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-3-2-4-12(16-9)17-14(20)18-13(19)10-5-7-11(15)8-6-10/h2-8H,1H3,(H2,16,17,18,19,20).
What are the key properties of 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide?
4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 305.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 880481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).