N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide

C15H15N3OS — CID 62311046

IUPACN-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C15H15N3OS/c1-10-4-2-7-13(18-10)15(19)17-9-11-5-3-6-12(8-11)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,17,19)
InChIKeyDTJVLZTYJXSQIX-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.95
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide

N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 62311046) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID62311046
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C15H15N3OS/c1-10-4-2-7-13(18-10)15(19)17-9-11-5-3-6-12(8-11)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,17,19)
InChIKeyDTJVLZTYJXSQIX-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

N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 63359290
N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972207
5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 62311046) is N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NCc2cccc(C(N)=S)c2)n1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is DTJVLZTYJXSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-4-2-7-13(18-10)15(19)17-9-11-5-3-6-12(8-11)14(16)20/h2-8H,9H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-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 N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 62311046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).