3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

C15H15N3OS — CID 114700470

IUPAC3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15N3OS/c1-10-8-17-6-5-13(10)9-18-15(19)12-4-2-3-11(7-12)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,18,19)
InChIKeyFPOWCFVNPIGRCJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.95
Rot. Bonds4

About 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide (PubChem CID 114700470) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
PubChem CID114700470
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15N3OS/c1-10-8-17-6-5-13(10)9-18-15(19)12-4-2-3-11(7-12)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,18,19)
InChIKeyFPOWCFVNPIGRCJ-UHFFFAOYSA-N
XLogP1.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.95
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-diamino-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698194
4-amino-3-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700251
3,4,5-trifluoro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114699471
3-hydroxy-2-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700649
2-hydroxy-3-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700654
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
5-bromo-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114700611
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
3-amino-4,5-dichloro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698144
2-amino-3-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698206
3-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106372305
5-chloro-6-hydrazinyl-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114701879

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide (CID 114700470) is 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide is Cc1cnccc1CNC(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The InChIKey is FPOWCFVNPIGRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-8-17-6-5-13(10)9-18-15(19)12-4-2-3-11(7-12)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide has a molecular weight of 285.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 114700470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).