2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C21H19N3OS — CID 1139481

IUPAC2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H19N3OS/c1-15-4-2-3-5-19(15)20(25)24-21(26)23-18-8-6-16(7-9-18)14-17-10-12-22-13-11-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyCLIROOUDQNUEDG-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.11
Rot. Bonds4

About 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1139481) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1139481
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H19N3OS/c1-15-4-2-3-5-19(15)20(25)24-21(26)23-18-8-6-16(7-9-18)14-17-10-12-22-13-11-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyCLIROOUDQNUEDG-UHFFFAOYSA-N
XLogP4.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.11
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

4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 46760697
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide
CID 100559752
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
2-methyl-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983118
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-(9H-fluoren-2-ylcarbamothioyl)-2-methylbenzamide
CID 3555410
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1139481) is 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CLIROOUDQNUEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-4-2-3-5-19(15)20(25)24-21(26)23-18-8-6-16(7-9-18)14-17-10-12-22-13-11-17/h2-13H,14H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 361.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1139481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).