1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea

C15H26N4OS — CID 75421906

IUPAC1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea
SMILESCSC1CCCCC1NC(=O)NCCCn1ccnc1C
InChIInChI=1S/C15H26N4OS/c1-12-16-9-11-19(12)10-5-8-17-15(20)18-13-6-3-4-7-14(13)21-2/h9,11,13-14H,3-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyTVMWKDDSBPUKEI-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea

1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea (PubChem CID 75421906) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea
PubChem CID75421906
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea
SMILESCSC1CCCCC1NC(=O)NCCCn1ccnc1C
InChIInChI=1S/C15H26N4OS/c1-12-16-9-11-19(12)10-5-8-17-15(20)18-13-6-3-4-7-14(13)21-2/h9,11,13-14H,3-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyTVMWKDDSBPUKEI-UHFFFAOYSA-N
XLogP2.56
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea?
The IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea (CID 75421906) is 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea?
The canonical SMILES for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea is CSC1CCCCC1NC(=O)NCCCn1ccnc1C.
What is the InChIKey of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea?
The InChIKey is TVMWKDDSBPUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-12-16-9-11-19(12)10-5-8-17-15(20)18-13-6-3-4-7-14(13)21-2/h9,11,13-14H,3-8,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea?
1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea has a molecular weight of 310.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea is sourced from PubChem (CID 75421906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).