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

C14H22N2OS — CID 115559916

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CC3CCCC3C2)(C(N)=S)C1
InChIInChI=1S/C14H22N2OS/c1-9-5-14(6-9,12(15)18)13(17)16-7-10-3-2-4-11(10)8-16/h9-11H,2-8H2,1H3,(H2,15,18)
InChIKeyWEJCCHDXXOXRKF-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.95
Rot. Bonds2

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

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide (PubChem CID 115559916) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
PubChem CID115559916
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CC3CCCC3C2)(C(N)=S)C1
InChIInChI=1S/C14H22N2OS/c1-9-5-14(6-9,12(15)18)13(17)16-7-10-3-2-4-11(10)8-16/h9-11H,2-8H2,1H3,(H2,15,18)
InChIKeyWEJCCHDXXOXRKF-UHFFFAOYSA-N
XLogP1.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.95
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,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
CID 80590977
1-(1-carbamothioyl-3-methylcyclobutanecarbonyl)piperidine-2-carboxamide
CID 80588871
3-methyl-1-(4-propylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591997
1-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-3-methylcyclobutane-1-carbothioamide
CID 80592402
1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 114536931
3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591390
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid
CID 115561076
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
CID 81199759
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 115559909

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide (CID 115559916) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide is CC1CC(C(=O)N2CC3CCCC3C2)(C(N)=S)C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide?
The InChIKey is WEJCCHDXXOXRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-9-5-14(6-9,12(15)18)13(17)16-7-10-3-2-4-11(10)8-16/h9-11H,2-8H2,1H3,(H2,15,18).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide is sourced from PubChem (CID 115559916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).