1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

C9H19N3O2S — CID 165498116

IUPAC1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILES[H]N=S1(=O)CCC(N(C)C(=O)NC(C)C)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(13)12(3)8-4-5-15(10,14)6-8/h7-8,10H,4-6H2,1-3H3,(H,11,13)
InChIKeyHLOWPUOJYDJYHP-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.86
Rot. Bonds2

About 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (PubChem CID 165498116) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
PubChem CID165498116
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILES[H]N=S1(=O)CCC(N(C)C(=O)NC(C)C)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(13)12(3)8-4-5-15(10,14)6-8/h7-8,10H,4-6H2,1-3H3,(H,11,13)
InChIKeyHLOWPUOJYDJYHP-UHFFFAOYSA-N
XLogP0.86
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
CID 115686583
N-(1-imino-1-oxothiolan-3-yl)-2-methoxy-N-methylacetamide
CID 165498026
3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
CID 136541759
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-propan-2-ylurea
CID 97018628
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108914751
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61228929
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
1-methyl-3-propan-2-yl-1-[4-(propylamino)cyclohexyl]urea
CID 79122790

Frequently Asked Questions

What is the IUPAC name of 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (CID 165498116) is 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is [H]N=S1(=O)CCC(N(C)C(=O)NC(C)C)C1.
What is the InChIKey of 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The InChIKey is HLOWPUOJYDJYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(2)11-9(13)12(3)8-4-5-15(10,14)6-8/h7-8,10H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea has a molecular weight of 233.34 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 165498116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).