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

C9H16N2O4S3 — CID 2831203

IUPAC1,3-bis(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16)
InChIKeyXEFICVPSYOOJMW-UHFFFAOYSA-N
MW312.44 g/mol
LogP-1.18
Rot. Bonds2

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

1,3-bis(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2831203) has the molecular formula C9H16N2O4S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,3-bis(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1,3-bis(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2831203
Molecular FormulaC9H16N2O4S3
Molecular Weight312.44 g/mol
Exact Mass312.03
IUPAC Name1,3-bis(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16)
InChIKeyXEFICVPSYOOJMW-UHFFFAOYSA-N
XLogP-1.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 5-1.18
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 1,3-bis(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)thiourea (CID 2831203) is 1,3-bis(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1,3-bis(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1,3-bis(1,1-dioxothiolan-3-yl)thiourea is O=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1,3-bis(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is XEFICVPSYOOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16).
What are the key properties of 1,3-bis(1,1-dioxothiolan-3-yl)thiourea?
1,3-bis(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 312.44 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2831203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).