2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide

C21H20N4OS — CID 100639374

IUPAC2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(NC(=S)Nc2ccccc2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H20N4OS/c1-15-8-10-17(11-9-15)24-21(27)25-19-7-3-2-6-18(19)20(26)23-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyNQPWJCYBOSHHTC-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.13
Rot. Bonds5

About 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide

2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 100639374) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID100639374
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(NC(=S)Nc2ccccc2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H20N4OS/c1-15-8-10-17(11-9-15)24-21(27)25-19-7-3-2-6-18(19)20(26)23-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyNQPWJCYBOSHHTC-UHFFFAOYSA-N
XLogP4.13
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344
2-iodo-4-methyl-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 100525900
2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986089
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 21173810
2-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 17200377
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 991450
2-(4-aminopentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 120565146
2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42747938

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 100639374) is 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(NC(=S)Nc2ccccc2C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NQPWJCYBOSHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-8-10-17(11-9-15)24-21(27)25-19-7-3-2-6-18(19)20(26)23-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 376.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 100639374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).