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

C10H20N2O3S — CID 3740861

IUPAC1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCC(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-4-8(2)11-9(13)12-10(3)5-6-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13)
InChIKeyONSZMORFQQIWCM-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.66
Rot. Bonds3

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

1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3740861) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3740861
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCC(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-4-8(2)11-9(13)12-10(3)5-6-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13)
InChIKeyONSZMORFQQIWCM-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3740861) is 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CCC(C)NC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is ONSZMORFQQIWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-8(2)11-9(13)12-10(3)5-6-16(14,15)7-10/h8H,4-7H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 248.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3740861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).