1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C10H18N2O4S3 — CID 3619385

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h8H,2-7H2,1H3,(H2,11,12,17)
InChIKeyLMKKZESIGOZVOK-UHFFFAOYSA-N
MW326.47 g/mol
LogP-0.79
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3619385) has the molecular formula C10H18N2O4S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID3619385
Molecular FormulaC10H18N2O4S3
Molecular Weight326.47 g/mol
Exact Mass326.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h8H,2-7H2,1H3,(H2,11,12,17)
InChIKeyLMKKZESIGOZVOK-UHFFFAOYSA-N
XLogP-0.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 5-0.79
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-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 3619385) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CC1(NC(=S)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is LMKKZESIGOZVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h8H,2-7H2,1H3,(H2,11,12,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 326.47 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3619385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).