1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

C17H18N4O2S3 — CID 74813181

IUPAC1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(N=Cc2cccs2)C1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H18N4O2S3/c1-17(2)14(21(23)15(22)19-12-7-4-3-5-8-12)20(16(24)26-17)18-11-13-9-6-10-25-13/h3-11,14,23H,1-2H3,(H,19,22)
InChIKeyNRUCIBZFPFTGGX-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.44
Rot. Bonds4

About 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (PubChem CID 74813181) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.

Molecular Properties

Compound Name1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
PubChem CID74813181
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Name1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(N=Cc2cccs2)C1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H18N4O2S3/c1-17(2)14(21(23)15(22)19-12-7-4-3-5-8-12)20(16(24)26-17)18-11-13-9-6-10-25-13/h3-11,14,23H,1-2H3,(H,19,22)
InChIKeyNRUCIBZFPFTGGX-UHFFFAOYSA-N
XLogP4.44
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea 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-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The IUPAC name of 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (CID 74813181) is 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.
What is the SMILES notation for 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The canonical SMILES for 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is CC1(C)SC(=S)N(N=Cc2cccs2)C1N(O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The InChIKey is NRUCIBZFPFTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-17(2)14(21(23)15(22)19-12-7-4-3-5-8-12)20(16(24)26-17)18-11-13-9-6-10-25-13/h3-11,14,23H,1-2H3,(H,19,22).
What are the key properties of 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea has a molecular weight of 406.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 74813181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).