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

C12H22N2OS — CID 115690715

IUPACN-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
SMILESCOCCCNC(=S)N1CC2CCCC2C1
InChIInChI=1S/C12H22N2OS/c1-15-7-3-6-13-12(16)14-8-10-4-2-5-11(10)9-14/h10-11H,2-9H2,1H3,(H,13,16)
InChIKeyYEDAITHPLVDAQQ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.63
Rot. Bonds4

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

N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide (PubChem CID 115690715) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
PubChem CID115690715
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
SMILESCOCCCNC(=S)N1CC2CCCC2C1
InChIInChI=1S/C12H22N2OS/c1-15-7-3-6-13-12(16)14-8-10-4-2-5-11(10)9-14/h10-11H,2-9H2,1H3,(H,13,16)
InChIKeyYEDAITHPLVDAQQ-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide with MolForge

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Related Compounds

(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038
1-(cyclobutanecarbonyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 113003322

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide (CID 115690715) is N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide is COCCCNC(=S)N1CC2CCCC2C1.
What is the InChIKey of N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide?
The InChIKey is YEDAITHPLVDAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-15-7-3-6-13-12(16)14-8-10-4-2-5-11(10)9-14/h10-11H,2-9H2,1H3,(H,13,16).
What are the key properties of N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide?
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide has a molecular weight of 242.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide is sourced from PubChem (CID 115690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).