1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea

C14H25N3S — CID 115583430

IUPAC1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea
SMILESS=C(NC1CCCCC1)NC1CCN2CCCC12
InChIInChI=1S/C14H25N3S/c18-14(15-11-5-2-1-3-6-11)16-12-8-10-17-9-4-7-13(12)17/h11-13H,1-10H2,(H2,15,16,18)
InChIKeyRXSSFERERKQZMH-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.02
Rot. Bonds2

About 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea

1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea (PubChem CID 115583430) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea
PubChem CID115583430
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea
SMILESS=C(NC1CCCCC1)NC1CCN2CCCC12
InChIInChI=1S/C14H25N3S/c18-14(15-11-5-2-1-3-6-11)16-12-8-10-17-9-4-7-13(12)17/h11-13H,1-10H2,(H2,15,16,18)
InChIKeyRXSSFERERKQZMH-UHFFFAOYSA-N
XLogP2.02
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea (CID 115583430) is 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea is S=C(NC1CCCCC1)NC1CCN2CCCC12.
What is the InChIKey of 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea?
The InChIKey is RXSSFERERKQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c18-14(15-11-5-2-1-3-6-11)16-12-8-10-17-9-4-7-13(12)17/h11-13H,1-10H2,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea?
1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea has a molecular weight of 267.44 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)thiourea is sourced from PubChem (CID 115583430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).