N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide

C15H19N3OS — CID 822257

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCCC1=CCCCC1)c1cccnc1
InChIInChI=1S/C15H19N3OS/c19-14(13-7-4-9-16-11-13)18-15(20)17-10-8-12-5-2-1-3-6-12/h4-5,7,9,11H,1-3,6,8,10H2,(H2,17,18,19,20)
InChIKeyGXKVXBQDYVPVED-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.58
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 822257) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide
PubChem CID822257
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCCC1=CCCCC1)c1cccnc1
InChIInChI=1S/C15H19N3OS/c19-14(13-7-4-9-16-11-13)18-15(20)17-10-8-12-5-2-1-3-6-12/h4-5,7,9,11H,1-3,6,8,10H2,(H2,17,18,19,20)
InChIKeyGXKVXBQDYVPVED-UHFFFAOYSA-N
XLogP2.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide (CID 822257) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)NCCC1=CCCCC1)c1cccnc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is GXKVXBQDYVPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-14(13-7-4-9-16-11-13)18-15(20)17-10-8-12-5-2-1-3-6-12/h4-5,7,9,11H,1-3,6,8,10H2,(H2,17,18,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 822257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).