1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea

C13H24N2O2S — CID 111618578

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NCC2(O)CCSC2)C1
InChIInChI=1S/C13H24N2O2S/c1-10-3-2-4-11(7-10)15-12(16)14-8-13(17)5-6-18-9-13/h10-11,17H,2-9H2,1H3,(H2,14,15,16)
InChIKeyDLPBNECMROABAM-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.73
Rot. Bonds3

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

1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea (PubChem CID 111618578) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
PubChem CID111618578
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
SMILESCC1CCCC(NC(=O)NCC2(O)CCSC2)C1
InChIInChI=1S/C13H24N2O2S/c1-10-3-2-4-11(7-10)15-12(16)14-8-13(17)5-6-18-9-13/h10-11,17H,2-9H2,1H3,(H2,14,15,16)
InChIKeyDLPBNECMROABAM-UHFFFAOYSA-N
XLogP1.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
3-[[(3-methylcyclohexyl)amino]methyl]thiolan-3-ol
CID 115672584
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea
CID 111619082
1-cyclobutyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 115642235
2-[(3-methylcyclohexyl)carbamoylamino]acetic acid
CID 43445727
1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 131076439
ethyl 2-[(3-methylcyclohexyl)carbamoylamino]acetate
CID 43445728
2-(1-hydroxycyclohexyl)-N-(3-methylcyclohexyl)acetamide
CID 111464407
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618659
(3S)-3-[[[(1S,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
CID 99854347

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea (CID 111618578) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea is CC1CCCC(NC(=O)NCC2(O)CCSC2)C1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea?
The InChIKey is DLPBNECMROABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-10-3-2-4-11(7-10)15-12(16)14-8-13(17)5-6-18-9-13/h10-11,17H,2-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea has a molecular weight of 272.41 g/mol, XLogP of 1.73, 3 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-(3-methylcyclohexyl)urea is sourced from PubChem (CID 111618578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).