5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide

C14H21N3OS — CID 63750456

IUPAC5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C14H21N3OS/c1-3-4-5-6-10(2)17-14(18)12-8-7-11(9-16-12)13(15)19/h7-10H,3-6H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGYSUDMYISBGMTN-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.41
Rot. Bonds7

About 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide

5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide (PubChem CID 63750456) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
PubChem CID63750456
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C14H21N3OS/c1-3-4-5-6-10(2)17-14(18)12-8-7-11(9-16-12)13(15)19/h7-10H,3-6H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGYSUDMYISBGMTN-UHFFFAOYSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
5-bromo-N-heptan-2-ylpyridine-2-carboxamide
CID 55153825
5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide
CID 107815245
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
CID 106345629
6-(pentan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 43427288
N-octan-2-yl-5-(propylamino)pyridine-2-carboxamide
CID 104640604
5-carbamothioyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 103110414
5-carbamothioyl-N-(1-thiophen-3-ylpropan-2-yl)pyridine-2-carboxamide
CID 63748666
5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 106281493
2-N,5-N-bis[(2S)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844984
5-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844981

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide (CID 63750456) is 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide is CCCCCC(C)NC(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide?
The InChIKey is GYSUDMYISBGMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-4-5-6-10(2)17-14(18)12-8-7-11(9-16-12)13(15)19/h7-10H,3-6H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide?
5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 63750456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).