5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide

C15H15N3OS — CID 63748833

IUPAC5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(N)=S)cn2)c1
InChIInChI=1S/C15H15N3OS/c1-10-3-2-4-11(7-10)8-18-15(19)13-6-5-12(9-17-13)14(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,18,19)
InChIKeyVRSSKDIEWLVFRM-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.95
Rot. Bonds4

About 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide

5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 63748833) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
PubChem CID63748833
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(N)=S)cn2)c1
InChIInChI=1S/C15H15N3OS/c1-10-3-2-4-11(7-10)8-18-15(19)13-6-5-12(9-17-13)14(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,18,19)
InChIKeyVRSSKDIEWLVFRM-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

5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 77005260
5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
CID 63749197
5-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109188420
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
5-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridine-2-carboxamide
CID 106372341
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
5-(2,6-dimethylanilino)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109188428
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 63749387
N-[(3-methylphenyl)methyl]-5-(2-phenylethylamino)pyridine-2-carboxamide
CID 109188383
5-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 62959335
N-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188488

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide (CID 63748833) is 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide is Cc1cccc(CNC(=O)c2ccc(C(N)=S)cn2)c1.
What is the InChIKey of 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is VRSSKDIEWLVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-3-2-4-11(7-10)8-18-15(19)13-6-5-12(9-17-13)14(16)20/h2-7,9H,8H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide 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 5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 63748833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).