(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea

C15H21N3S — CID 130624142

IUPAC(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
SMILESNC(=S)NC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H21N3S/c16-15(19)17-14-7-6-12-9-18(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H3,16,17,19)
InChIKeyZVPYIEIMVGITGZ-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.73
Rot. Bonds3

About (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea

(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea (PubChem CID 130624142) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea.

Molecular Properties

Compound Name(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
PubChem CID130624142
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
SMILESNC(=S)NC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H21N3S/c16-15(19)17-14-7-6-12-9-18(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H3,16,17,19)
InChIKeyZVPYIEIMVGITGZ-UHFFFAOYSA-N
XLogP1.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 100909477
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
[(3S)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590966
[3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590968
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea?
The IUPAC name of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea (CID 130624142) is (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea.
What is the SMILES notation for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea?
The canonical SMILES for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea is NC(=S)NC1CCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea?
The InChIKey is ZVPYIEIMVGITGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c16-15(19)17-14-7-6-12-9-18(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H3,16,17,19).
What are the key properties of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea?
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea has a molecular weight of 275.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea is sourced from PubChem (CID 130624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).