1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

C16H30N2S — CID 58004829

IUPAC1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CCCC1
InChIInChI=1S/C16H30N2S/c1-11(2)14-9-8-12(3)10-15(14)18-16(19)17-13-6-4-5-7-13/h11-15H,4-10H2,1-3H3,(H2,17,18,19)/t12-,14+,15+/m1/s1
InChIKeyLTRXZXPLYSYUOK-SNPRPXQTSA-N
MW282.50 g/mol
LogP3.85
Rot. Bonds3

About 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 58004829) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID58004829
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CCCC1
InChIInChI=1S/C16H30N2S/c1-11(2)14-9-8-12(3)10-15(14)18-16(19)17-13-6-4-5-7-13/h11-15H,4-10H2,1-3H3,(H2,17,18,19)/t12-,14+,15+/m1/s1
InChIKeyLTRXZXPLYSYUOK-SNPRPXQTSA-N
XLogP3.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 58004829) is 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is LTRXZXPLYSYUOK-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H30N2S/c1-11(2)14-9-8-12(3)10-15(14)18-16(19)17-13-6-4-5-7-13/h11-15H,4-10H2,1-3H3,(H2,17,18,19)/t12-,14+,15+/m1/s1.
What are the key properties of 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 282.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 58004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).