1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea

C10H20N2O3S — CID 3436222

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-8(2)6-11-9(13)12-10(3)4-5-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13)
InChIKeyATKVIIYVTZIEPA-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.52
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea (PubChem CID 3436222) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
PubChem CID3436222
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-8(2)6-11-9(13)12-10(3)4-5-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13)
InChIKeyATKVIIYVTZIEPA-UHFFFAOYSA-N
XLogP0.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
1-(1,4-dimethylpiperidin-4-yl)-3-(2-methylpropyl)urea
CID 134434403
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
CID 115431075
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 114005558
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
1-cyclopentyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 113257455
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea (CID 3436222) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea is CC(C)CNC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The InChIKey is ATKVIIYVTZIEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-8(2)6-11-9(13)12-10(3)4-5-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea has a molecular weight of 248.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 3436222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).