5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C21H18ClN3O2S — CID 1143892

IUPAC5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-27-19-7-4-16(22)13-18(19)20(26)25-21(28)24-17-5-2-14(3-6-17)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H2,24,25,26,28)
InChIKeyZBABYDOOUKYZEW-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.46
Rot. Bonds5

About 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1143892) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1143892
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-27-19-7-4-16(22)13-18(19)20(26)25-21(28)24-17-5-2-14(3-6-17)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H2,24,25,26,28)
InChIKeyZBABYDOOUKYZEW-UHFFFAOYSA-N
XLogP4.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.46
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

5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1143892) is 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZBABYDOOUKYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-27-19-7-4-16(22)13-18(19)20(26)25-21(28)24-17-5-2-14(3-6-17)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H2,24,25,26,28).
What are the key properties of 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 411.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1143892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).