1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea

C13H26N2O2S — CID 111506508

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C13H26N2O2S/c1-18-8-3-2-7-14-13(17)15-10-11-5-4-6-12(16)9-11/h11-12,16H,2-10H2,1H3,(H2,14,15,17)
InChIKeyOPAZFPBYNYXJFQ-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.98
Rot. Bonds7

About 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea

1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea (PubChem CID 111506508) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
PubChem CID111506508
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C13H26N2O2S/c1-18-8-3-2-7-14-13(17)15-10-11-5-4-6-12(16)9-11/h11-12,16H,2-10H2,1H3,(H2,14,15,17)
InChIKeyOPAZFPBYNYXJFQ-UHFFFAOYSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylsulfanylbutylamino)methyl]cyclohexan-1-ol
CID 106124601
1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504670
1-[(3-hydroxycyclohexyl)methyl]-3-[(2-methylcyclohexyl)methyl]urea
CID 111505319
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 111504652
1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99792927
1-[(3-hydroxycyclopentyl)methyl]-3-propylurea
CID 103207904
1-(2-cyclohexylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99858704
3-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 103087761
N-[(3-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 114148146
3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 111460060
1-[(1-butylpiperidin-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111506154
1-[(3-hydroxycyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111486817

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea (CID 111506508) is 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea is CSCCCCNC(=O)NCC1CCCC(O)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea?
The InChIKey is OPAZFPBYNYXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-18-8-3-2-7-14-13(17)15-10-11-5-4-6-12(16)9-11/h11-12,16H,2-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea?
1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea has a molecular weight of 274.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea is sourced from PubChem (CID 111506508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).