3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide

C15H18N2OS — CID 115559904

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C15H18N2OS/c16-14(19)10-3-1-4-11(7-10)15(18)17-8-12-5-2-6-13(12)9-17/h1,3-4,7,12-13H,2,5-6,8-9H2,(H2,16,19)
InChIKeyXLJCANCVDGRDBX-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.19
Rot. Bonds2

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide (PubChem CID 115559904) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
PubChem CID115559904
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C15H18N2OS/c16-14(19)10-3-1-4-11(7-10)15(18)17-8-12-5-2-6-13(12)9-17/h1,3-4,7,12-13H,2,5-6,8-9H2,(H2,16,19)
InChIKeyXLJCANCVDGRDBX-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
CID 63151506
3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 61407355
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide
CID 63769125
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide
CID 81203400

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide (CID 115559904) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide is NC(=S)c1cccc(C(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide?
The InChIKey is XLJCANCVDGRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c16-14(19)10-3-1-4-11(7-10)15(18)17-8-12-5-2-6-13(12)9-17/h1,3-4,7,12-13H,2,5-6,8-9H2,(H2,16,19).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 115559904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).