1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea

C14H28N2O2S — CID 111509322

IUPAC1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCCSCCC(C)NC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O2S/c1-3-19-10-7-12(2)16-13(17)15-11-14(18)8-5-4-6-9-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyCTXGDCKSDQKBSP-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.51
Rot. Bonds7

About 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea

1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea (PubChem CID 111509322) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
PubChem CID111509322
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCCSCCC(C)NC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O2S/c1-3-19-10-7-12(2)16-13(17)15-11-14(18)8-5-4-6-9-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyCTXGDCKSDQKBSP-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea (CID 111509322) is 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea is CCSCCC(C)NC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The InChIKey is CTXGDCKSDQKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-3-19-10-7-12(2)16-13(17)15-11-14(18)8-5-4-6-9-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea?
1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea has a molecular weight of 288.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111509322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).