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

C10H20N2O3S — CID 43828488

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-8(2)5-11-10(13)12-6-9-3-4-16(14,15)7-9/h8-9H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyMJBQXEHVTXVYGW-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.38
Rot. Bonds4

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea (PubChem CID 43828488) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea
PubChem CID43828488
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-8(2)5-11-10(13)12-6-9-3-4-16(14,15)7-9/h8-9H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyMJBQXEHVTXVYGW-UHFFFAOYSA-N
XLogP0.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea (CID 43828488) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea?
The InChIKey is MJBQXEHVTXVYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-8(2)5-11-10(13)12-6-9-3-4-16(14,15)7-9/h8-9H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea has a molecular weight of 248.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 43828488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).