1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea

C18H26N4O4S4 — CID 3414188

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
SMILESCC1(NC(=S)Nc2ccc(NC(=S)NC3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O4S4/c1-17(7-9-29(23,24)11-17)21-15(27)19-13-3-5-14(6-4-13)20-16(28)22-18(2)8-10-30(25,26)12-18/h3-6H,7-12H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyZPASPVIQRVTDSJ-UHFFFAOYSA-N
MW490.70 g/mol
LogP1.41
Rot. Bonds4

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea (PubChem CID 3414188) has the molecular formula C18H26N4O4S4 and a molecular weight of 490.70 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
PubChem CID3414188
Molecular FormulaC18H26N4O4S4
Molecular Weight490.70 g/mol
Exact Mass490.08
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
SMILESCC1(NC(=S)Nc2ccc(NC(=S)NC3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O4S4/c1-17(7-9-29(23,24)11-17)21-15(27)19-13-3-5-14(6-4-13)20-16(28)22-18(2)8-10-30(25,26)12-18/h3-6H,7-12H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyZPASPVIQRVTDSJ-UHFFFAOYSA-N
XLogP1.41
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea (CID 3414188) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea is CC1(NC(=S)Nc2ccc(NC(=S)NC3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
The InChIKey is ZPASPVIQRVTDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S4/c1-17(7-9-29(23,24)11-17)21-15(27)19-13-3-5-14(6-4-13)20-16(28)22-18(2)8-10-30(25,26)12-18/h3-6H,7-12H2,1-2H3,(H2,19,21,27)(H2,20,22,28).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea has a molecular weight of 490.70 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 3414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).