1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea

C9H18N2O2S — CID 111597399

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C9H18N2O2S/c1-7(2)11-8(12)10-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyLQGZXHMHSOBVJX-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.56
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea (PubChem CID 111597399) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
PubChem CID111597399
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1(O)CCSC1
InChIInChI=1S/C9H18N2O2S/c1-7(2)11-8(12)10-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyLQGZXHMHSOBVJX-UHFFFAOYSA-N
XLogP0.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.56
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
3-hydroxy-N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 72108698
(3R)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971770
(3R)-3-hydroxy-N-[(2R)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971771
(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971772
(3S)-3-hydroxy-N-[(2R)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971773
1-[(3-Hydroxythiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 111601491
1-[(3-Hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)urea
CID 111619075
1-[(3-Hydroxythiolan-3-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
CID 112427372
1-Ethyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787402
1-Cyclopentyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804934
1-(3-Ethylsulfanylcyclopentyl)-3-(2-hydroxy-2-methylpropyl)urea
CID 71867602

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea (CID 111597399) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea?
The InChIKey is LQGZXHMHSOBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(2)11-8(12)10-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea has a molecular weight of 218.32 g/mol, XLogP of 0.56, 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-propan-2-ylurea is sourced from PubChem (CID 111597399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).