1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea

C12H24N2O2S — CID 111618516

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NCC1(O)CCSC1
InChIInChI=1S/C12H24N2O2S/c1-10(2)4-3-6-13-11(15)14-8-12(16)5-7-17-9-12/h10,16H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyUGBRSXUMYIUTQF-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.59
Rot. Bonds6

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea (PubChem CID 111618516) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
PubChem CID111618516
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NCC1(O)CCSC1
InChIInChI=1S/C12H24N2O2S/c1-10(2)4-3-6-13-11(15)14-8-12(16)5-7-17-9-12/h10,16H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyUGBRSXUMYIUTQF-UHFFFAOYSA-N
XLogP1.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.59
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

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
CID 111970531
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
CID 111618538
2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide
CID 167984763
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618595
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
CID 111618840
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111601187

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea (CID 111618516) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea is CC(C)CCCNC(=O)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea?
The InChIKey is UGBRSXUMYIUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(2)4-3-6-13-11(15)14-8-12(16)5-7-17-9-12/h10,16H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea has a molecular weight of 260.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea is sourced from PubChem (CID 111618516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).