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

C14H12ClN3OS — CID 881307

IUPAC3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCc1ccnc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H12ClN3OS/c1-9-5-6-16-12(7-9)17-14(20)18-13(19)10-3-2-4-11(15)8-10/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyRQOTZJAAJJMRII-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.17
Rot. Bonds2

About 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide

3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 881307) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
PubChem CID881307
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCc1ccnc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H12ClN3OS/c1-9-5-6-16-12(7-9)17-14(20)18-13(19)10-3-2-4-11(15)8-10/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyRQOTZJAAJJMRII-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-[(3-chlorobenzoyl)amino]-N-(4-methyl-2-pyridinyl)benzamide
CID 1040986
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
3-chloro-N-(4-chloro-2-pyridinyl)benzamide
CID 3011465
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-(methylcarbamoylcarbamothioyl)benzamide
CID 2768727
1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 19686024
2-N,6-N-bis(4-methyl-2-pyridinyl)pyridine-2,6-dicarboxamide
CID 4130002
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100762967
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide (CID 881307) is 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide is Cc1ccnc(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is RQOTZJAAJJMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-5-6-16-12(7-9)17-14(20)18-13(19)10-3-2-4-11(15)8-10/h2-8H,1H3,(H2,16,17,18,19,20).
What are the key properties of 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide?
3-chloro-N-[(4-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 3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).