N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide

C14H13N3OS — CID 62311611

IUPACN-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3OS/c15-13(19)11-4-1-3-10(7-11)8-17-14(18)12-5-2-6-16-9-12/h1-7,9H,8H2,(H2,15,19)(H,17,18)
InChIKeyPCDXUKHTNRIIPI-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.65
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 62311611) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
PubChem CID62311611
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC NameN-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3OS/c15-13(19)11-4-1-3-10(7-11)8-17-14(18)12-5-2-6-16-9-12/h1-7,9H,8H2,(H2,15,19)(H,17,18)
InChIKeyPCDXUKHTNRIIPI-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.65
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]-5-fluoropyridine-3-carboxamide
CID 104785875
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
N-[(3-iodophenyl)methyl]pyridine-3-carboxamide
CID 125490904
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
N-[3-[(pyridine-4-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926411
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N-[[3-(propanoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 108926394
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[[4-(2-aminoethyl)phenyl]methyl]pyridine-3-carboxamide
CID 62502833

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide (CID 62311611) is N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide is NC(=S)c1cccc(CNC(=O)c2cccnc2)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is PCDXUKHTNRIIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c15-13(19)11-4-1-3-10(7-11)8-17-14(18)12-5-2-6-16-9-12/h1-7,9H,8H2,(H2,15,19)(H,17,18).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 271.35 g/mol, XLogP of 1.65, 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]pyridine-3-carboxamide is sourced from PubChem (CID 62311611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).