4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C15H15N3OS — CID 880827

IUPAC4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11-4-6-13(7-5-11)14(19)18-15(20)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyBKQMZJWYJBXQEG-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.19
Rot. Bonds3

About 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 880827) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID880827
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C15H15N3OS/c1-11-4-6-13(7-5-11)14(19)18-15(20)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyBKQMZJWYJBXQEG-UHFFFAOYSA-N
XLogP2.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.19
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

3,5-Dimethyl-N-(4-pyridinylmethyl)benzamide
CID 40146
N-(4-pyridyl)benzamide
CID 78893
N-(pyridin-2-yl)benzamide
CID 219990
N-Benzoyl-N'-(3-pyridinyl)thiourea
CID 682329
4-propan-2-yl-N-pyridin-2-ylbenzamide
CID 898760
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099
N-Benzoyl-N'-(2-pyridinyl)thiourea
CID 708470
4-Methyl-N-4-pyridinylbenzamide
CID 84517
Nicotinic acid benzylamide
CID 98499
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
CID 935612
WF-536 Hydrochloride
CID 9860439
4-acetamido-N-(pyridin-3-ylmethyl)benzamide
CID 669478

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 880827) is 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is BKQMZJWYJBXQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11-4-6-13(7-5-11)14(19)18-15(20)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 285.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 880827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).