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

C9H16N2O4S3 — CID 7178561

IUPAC1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=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)/t7-,8-/m0/s1
InChIKeyXEFICVPSYOOJMW-YUMQZZPRSA-N
MW312.44 g/mol
LogP-1.18
Rot. Bonds2

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

1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7178561) has the molecular formula C9H16N2O4S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7178561
Molecular FormulaC9H16N2O4S3
Molecular Weight312.44 g/mol
Exact Mass312.03
IUPAC Name1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=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)/t7-,8-/m0/s1
InChIKeyXEFICVPSYOOJMW-YUMQZZPRSA-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'}

Analyze 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 7178561) is 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea is O=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is XEFICVPSYOOJMW-YUMQZZPRSA-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)/t7-,8-/m0/s1.
What are the key properties of 1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea?
1,3-bis[(3S)-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[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7178561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).