1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea

C13H22N4S — CID 2918257

IUPAC1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)NC1CCCCC1
InChIInChI=1S/C13H22N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)
InChIKeyWIIHBWBHMLCVSF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.07
Rot. Bonds5

About 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea

1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 2918257) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID2918257
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)NC1CCCCC1
InChIInChI=1S/C13H22N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)
InChIKeyWIIHBWBHMLCVSF-UHFFFAOYSA-N
XLogP2.07
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea (CID 2918257) is 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is WIIHBWBHMLCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea?
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 266.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 2918257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).