1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea

C12H22N2O2S — CID 111619082

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea
SMILESCCCC1CC1NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C12H22N2O2S/c1-2-3-9-6-10(9)14-11(15)13-7-12(16)4-5-17-8-12/h9-10,16H,2-8H2,1H3,(H2,13,14,15)
InChIKeyAGWUJOCCGDVSHC-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.34
Rot. Bonds5

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea (PubChem CID 111619082) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea
PubChem CID111619082
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea
SMILESCCCC1CC1NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C12H22N2O2S/c1-2-3-9-6-10(9)14-11(15)13-7-12(16)4-5-17-8-12/h9-10,16H,2-8H2,1H3,(H2,13,14,15)
InChIKeyAGWUJOCCGDVSHC-UHFFFAOYSA-N
XLogP1.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787405
1-(3-Ethylsulfanylcyclopentyl)-3-(2-hydroxy-2-methylpropyl)urea
CID 71867602
1-(2-Cyclopropyl-2-hydroxyethyl)-3-(3-ethylsulfanylcyclopentyl)urea
CID 71867603
1-(3-Ethylcyclohexyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925070
1-(4,4-Dimethylpentyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925071
N-(2-tert-butylsulfanylethyl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 84600143
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1S,3R)-3-ethylsulfanylcyclopentyl]urea
CID 95969247
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R,3R)-3-ethylsulfanylcyclopentyl]urea
CID 95969249
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 95969251
1-[(1S,3S)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 95969252
1-[(1R,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 95969253
1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 95969254

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea (CID 111619082) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea is CCCC1CC1NC(=O)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea?
The InChIKey is AGWUJOCCGDVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-3-9-6-10(9)14-11(15)13-7-12(16)4-5-17-8-12/h9-10,16H,2-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea has a molecular weight of 258.39 g/mol, XLogP of 1.34, 5 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-(2-propylcyclopropyl)urea is sourced from PubChem (CID 111619082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).