3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C16H21Cl2N3O2S2 — CID 2829492

IUPAC3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC(C)CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N3O2S2/c1-9(2)8-20-13(16(3,4)25-15(20)24)21(23)14(22)19-10-5-6-11(17)12(18)7-10/h5-7,9,13,23H,8H2,1-4H3,(H,19,22)
InChIKeyZSXOXIODKXEIMJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.31
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 2829492) has the molecular formula C16H21Cl2N3O2S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID2829492
Molecular FormulaC16H21Cl2N3O2S2
Molecular Weight422.40 g/mol
Exact Mass421.05
IUPAC Name3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC(C)CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N3O2S2/c1-9(2)8-20-13(16(3,4)25-15(20)24)21(23)14(22)19-10-5-6-11(17)12(18)7-10/h5-7,9,13,23H,8H2,1-4H3,(H,19,22)
InChIKeyZSXOXIODKXEIMJ-UHFFFAOYSA-N
XLogP5.31
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea 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

3-(3,4-dichlorophenyl)-1-[(4R)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 1115532
3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 1115531
3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 40884127
3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 3809127
3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40879562
3-(3-chlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 3780793
1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea
CID 56687979
1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
CID 2829496
3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829498
1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea
CID 40879539
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 98380410

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 2829492) is 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CC(C)CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is ZSXOXIODKXEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2S2/c1-9(2)8-20-13(16(3,4)25-15(20)24)21(23)14(22)19-10-5-6-11(17)12(18)7-10/h5-7,9,13,23H,8H2,1-4H3,(H,19,22).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 422.40 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 2829492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).