5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide

C13H15N5OS — CID 63724768

IUPAC5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCCCn2ccnc2)nc1
InChIInChI=1S/C13H15N5OS/c14-12(20)10-2-3-11(17-8-10)13(19)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H2,14,20)(H,16,19)
InChIKeySRXBBJJEFMCOIS-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.73
Rot. Bonds6

About 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide

5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 63724768) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
PubChem CID63724768
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCCCn2ccnc2)nc1
InChIInChI=1S/C13H15N5OS/c14-12(20)10-2-3-11(17-8-10)13(19)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H2,14,20)(H,16,19)
InChIKeySRXBBJJEFMCOIS-UHFFFAOYSA-N
XLogP0.73
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 104640721
5-carbamothioyl-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 63724916
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321
3-imidazol-1-ylpropylurea
CID 22179621
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyrazine-2-carboxamide
CID 107374403
6-chloro-N-(2-imidazol-1-ylethyl)pyridine-3-carboxamide
CID 47142380
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (CID 63724768) is 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is NC(=S)c1ccc(C(=O)NCCCn2ccnc2)nc1.
What is the InChIKey of 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The InChIKey is SRXBBJJEFMCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c14-12(20)10-2-3-11(17-8-10)13(19)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H2,14,20)(H,16,19).
What are the key properties of 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 63724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).