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

C14H26N2O5S2 — CID 2020061

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)N[C@]1(C)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O5S2/c1-11(2)8-16(12-4-6-22(18,19)9-12)13(17)15-14(3)5-7-23(20,21)10-14/h11-12H,4-10H2,1-3H3,(H,15,17)/t12-,14+/m0/s1
InChIKeyZFHKOEKSBIPNJY-GXTWGEPZSA-N
MW366.51 g/mol
LogP0.42
Rot. Bonds4

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

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea (PubChem CID 2020061) has the molecular formula C14H26N2O5S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea
PubChem CID2020061
Molecular FormulaC14H26N2O5S2
Molecular Weight366.51 g/mol
Exact Mass366.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)N[C@]1(C)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O5S2/c1-11(2)8-16(12-4-6-22(18,19)9-12)13(17)15-14(3)5-7-23(20,21)10-14/h11-12H,4-10H2,1-3H3,(H,15,17)/t12-,14+/m0/s1
InChIKeyZFHKOEKSBIPNJY-GXTWGEPZSA-N
XLogP0.42
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea (CID 2020061) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea is CC(C)CN(C(=O)N[C@]1(C)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea?
The InChIKey is ZFHKOEKSBIPNJY-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H26N2O5S2/c1-11(2)8-16(12-4-6-22(18,19)9-12)13(17)15-14(3)5-7-23(20,21)10-14/h11-12H,4-10H2,1-3H3,(H,15,17)/t12-,14+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea has a molecular weight of 366.51 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 2020061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).