5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide

C16H25N3OS — CID 107815227

IUPAC5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
SMILESCC(C)CCCCCCNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C16H25N3OS/c1-12(2)7-5-3-4-6-10-18-16(20)14-9-8-13(11-19-14)15(17)21/h8-9,11-12H,3-7,10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyUAYMWBQSYQSNCI-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.05
Rot. Bonds9

About 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide

5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide (PubChem CID 107815227) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
PubChem CID107815227
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
SMILESCC(C)CCCCCCNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C16H25N3OS/c1-12(2)7-5-3-4-6-10-18-16(20)14-9-8-13(11-19-14)15(17)21/h8-9,11-12H,3-7,10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyUAYMWBQSYQSNCI-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.05
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-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
CID 63750456
5-(ethylamino)-N-(5-methylhexyl)pyridine-2-carboxamide
CID 104641912
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
2-N-[3-(methylamino)propyl]pyridine-2,5-dicarboxamide
CID 119431033
5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide
CID 107815245
5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 63724768
5-carbamothioyl-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 63724916
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
5-carbamothioyl-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 63724231
5-chloro-6-hydrazinyl-N-(5-methylhexyl)pyridine-3-carboxamide
CID 113287874

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide (CID 107815227) is 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide is CC(C)CCCCCCNC(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide?
The InChIKey is UAYMWBQSYQSNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(2)7-5-3-4-6-10-18-16(20)14-9-8-13(11-19-14)15(17)21/h8-9,11-12H,3-7,10H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide?
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide is sourced from PubChem (CID 107815227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).