1-(3-cyclohexylsulfanylpropyl)-3-methylurea

C11H22N2OS — CID 23386967

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-methylurea
SMILESCNC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C11H22N2OS/c1-12-11(14)13-8-5-9-15-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyXHQPEXJCWQRAMT-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.37
Rot. Bonds5

About 1-(3-cyclohexylsulfanylpropyl)-3-methylurea

1-(3-cyclohexylsulfanylpropyl)-3-methylurea (PubChem CID 23386967) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-methylurea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-methylurea
PubChem CID23386967
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-methylurea
SMILESCNC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C11H22N2OS/c1-12-11(14)13-8-5-9-15-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyXHQPEXJCWQRAMT-UHFFFAOYSA-N
XLogP2.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexylsulfanylpropyl)-3-methylurea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-methylurea (CID 23386967) is 1-(3-cyclohexylsulfanylpropyl)-3-methylurea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-methylurea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-methylurea is CNC(=O)NCCCSC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-methylurea?
The InChIKey is XHQPEXJCWQRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-12-11(14)13-8-5-9-15-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-methylurea?
1-(3-cyclohexylsulfanylpropyl)-3-methylurea has a molecular weight of 230.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-methylurea is sourced from PubChem (CID 23386967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).