1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea

C16H22N4O4S4 — CID 102566913

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccc2NC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H22N4O4S4/c21-27(22)7-5-11(9-27)17-15(25)19-13-3-1-2-4-14(13)20-16(26)18-12-6-8-28(23,24)10-12/h1-4,11-12H,5-10H2,(H2,17,19,25)(H2,18,20,26)
InChIKeyBVWCCACWLGOKAP-UHFFFAOYSA-N
MW462.64 g/mol
LogP0.63
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea

1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea (PubChem CID 102566913) has the molecular formula C16H22N4O4S4 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
PubChem CID102566913
Molecular FormulaC16H22N4O4S4
Molecular Weight462.64 g/mol
Exact Mass462.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccc2NC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H22N4O4S4/c21-27(22)7-5-11(9-27)17-15(25)19-13-3-1-2-4-14(13)20-16(26)18-12-6-8-28(23,24)10-12/h1-4,11-12H,5-10H2,(H2,17,19,25)(H2,18,20,26)
InChIKeyBVWCCACWLGOKAP-UHFFFAOYSA-N
XLogP0.63
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea (CID 102566913) is 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea is O=S1(=O)CCC(NC(=S)Nc2ccccc2NC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The InChIKey is BVWCCACWLGOKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S4/c21-27(22)7-5-11(9-27)17-15(25)19-13-3-1-2-4-14(13)20-16(26)18-12-6-8-28(23,24)10-12/h1-4,11-12H,5-10H2,(H2,17,19,25)(H2,18,20,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea has a molecular weight of 462.64 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 102566913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).