1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea

C13H26N2O3S — CID 71915927

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea
SMILESCC(C)CCC(C)NC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyZWPKFUJOOYOAIC-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.69
Rot. Bonds6

About 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea

1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea (PubChem CID 71915927) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea
PubChem CID71915927
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea
SMILESCC(C)CCC(C)NC(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyZWPKFUJOOYOAIC-UHFFFAOYSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea (CID 71915927) is 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea is CC(C)CCC(C)NC(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea?
The InChIKey is ZWPKFUJOOYOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea?
1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea has a molecular weight of 290.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea is sourced from PubChem (CID 71915927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).