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

C9H18N2O3S — CID 7102170

IUPAC1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12)/t9-/m1/s1
InChIKeyQTLHGMDZUQYWMT-SECBINFHSA-N
MW234.32 g/mol
LogP0.27
Rot. Bonds2

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

1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea (PubChem CID 7102170) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea
PubChem CID7102170
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12)/t9-/m1/s1
InChIKeyQTLHGMDZUQYWMT-SECBINFHSA-N
XLogP0.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea (CID 7102170) is 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea?
The InChIKey is QTLHGMDZUQYWMT-SECBINFHSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea?
1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea has a molecular weight of 234.32 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 7102170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).