1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

C9H18N2O3S — CID 47236061

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)
InChIKeyRMWFRPZNASSVCZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.22
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (PubChem CID 47236061) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
PubChem CID47236061
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)
InChIKeyRMWFRPZNASSVCZ-UHFFFAOYSA-N
XLogP0.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-1-carboxamide
CID 661573
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
(1,1-Dioxo-1lambda6-thiolan-3-yl)urea
CID 3091620
N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 7190340
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,3,3-trimethylurea
CID 3152337
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
N-tert-butyl-(S)-3-mesyl-1-pyrrolidinecarboxamide
CID 97354857

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (CID 47236061) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The InChIKey is RMWFRPZNASSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea has a molecular weight of 234.32 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 47236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).