N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide

C15H20N2S — CID 113241526

IUPACN-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCC2CCCC21
InChIInChI=1S/C15H20N2S/c18-15(16-13-8-2-1-3-9-13)17-11-5-7-12-6-4-10-14(12)17/h1-3,8-9,12,14H,4-7,10-11H2,(H,16,18)
InChIKeyHGESCDCBNKPFFB-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.65
Rot. Bonds1

About N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide

N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide (PubChem CID 113241526) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
PubChem CID113241526
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC NameN-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCC2CCCC21
InChIInChI=1S/C15H20N2S/c18-15(16-13-8-2-1-3-9-13)17-11-5-7-12-6-4-10-14(12)17/h1-3,8-9,12,14H,4-7,10-11H2,(H,16,18)
InChIKeyHGESCDCBNKPFFB-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide with MolForge

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Related Compounds

(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341
(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 96529176

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide?
The IUPAC name of N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide (CID 113241526) is N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide.
What is the SMILES notation for N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide?
The canonical SMILES for N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide is S=C(Nc1ccccc1)N1CCCC2CCCC21.
What is the InChIKey of N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide?
The InChIKey is HGESCDCBNKPFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c18-15(16-13-8-2-1-3-9-13)17-11-5-7-12-6-4-10-14(12)17/h1-3,8-9,12,14H,4-7,10-11H2,(H,16,18).
What are the key properties of N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide?
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide has a molecular weight of 260.41 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide is sourced from PubChem (CID 113241526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).