1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

C11H20N2O4S3 — CID 1204683

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S3/c1-10(3-5-19(14,15)7-10)12-9(18)13-11(2)4-6-20(16,17)8-11/h3-8H2,1-2H3,(H2,12,13,18)/t10-,11+
InChIKeyUTJZNGDRQSEGPQ-PHIMTYICSA-N
MW340.49 g/mol
LogP-0.40
Rot. Bonds2

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 1204683) has the molecular formula C11H20N2O4S3 and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID1204683
Molecular FormulaC11H20N2O4S3
Molecular Weight340.49 g/mol
Exact Mass340.06
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S3/c1-10(3-5-19(14,15)7-10)12-9(18)13-11(2)4-6-20(16,17)8-11/h3-8H2,1-2H3,(H2,12,13,18)/t10-,11+
InChIKeyUTJZNGDRQSEGPQ-PHIMTYICSA-N
XLogP-0.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 1204683) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is C[C@]1(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is UTJZNGDRQSEGPQ-PHIMTYICSA-N. The full InChI is InChI=1S/C11H20N2O4S3/c1-10(3-5-19(14,15)7-10)12-9(18)13-11(2)4-6-20(16,17)8-11/h3-8H2,1-2H3,(H2,12,13,18)/t10-,11+.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 340.49 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 1204683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).