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

C20H16ClN3O2S — CID 135284498

IUPACN-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide
SMILESCOc1ccc(-c2ccnc(NC(=S)NC(=O)c3ccccc3)c2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-26-17-8-7-14(11-16(17)21)15-9-10-22-18(12-15)23-20(27)24-19(25)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,27)
InChIKeySSVNGXXHWYCACA-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.54
Rot. Bonds4

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

N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide (PubChem CID 135284498) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide
PubChem CID135284498
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC NameN-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide
SMILESCOc1ccc(-c2ccnc(NC(=S)NC(=O)c3ccccc3)c2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-26-17-8-7-14(11-16(17)21)15-9-10-22-18(12-15)23-20(27)24-19(25)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,27)
InChIKeySSVNGXXHWYCACA-UHFFFAOYSA-N
XLogP4.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
argon;N-[(4-butyl-2-pyridinyl)carbamothioyl]benzamide
CID 170549225
4-(3-chloro-4-methoxyanilino)-N-phenylpyridine-2-carboxamide
CID 109218768
4-N-(3-chloro-4-methoxyphenyl)-2-N-phenylpyridine-2,4-dicarboxamide
CID 109090928
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide
CID 1289437
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[4-(4-cyanophenyl)-2-pyridinyl]benzamide
CID 155673932
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide (CID 135284498) is N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide is COc1ccc(-c2ccnc(NC(=S)NC(=O)c3ccccc3)c2)cc1Cl.
What is the InChIKey of N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide?
The InChIKey is SSVNGXXHWYCACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-26-17-8-7-14(11-16(17)21)15-9-10-22-18(12-15)23-20(27)24-19(25)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,27).
What are the key properties of N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide?
N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide has a molecular weight of 397.89 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-4-methoxyphenyl)-2-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 135284498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).