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

C16H21Cl2N3O2S2 — CID 1115531

IUPAC3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC(C)CN1C(=S)SC(C)(C)[C@@H]1N(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)/t13-/m0/s1
InChIKeyZSXOXIODKXEIMJ-ZDUSSCGKSA-N
MW422.40 g/mol
LogP5.31
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 1115531) has the molecular formula C16H21Cl2N3O2S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID1115531
Molecular FormulaC16H21Cl2N3O2S2
Molecular Weight422.40 g/mol
Exact Mass421.05
IUPAC Name3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCC(C)CN1C(=S)SC(C)(C)[C@@H]1N(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)/t13-/m0/s1
InChIKeyZSXOXIODKXEIMJ-ZDUSSCGKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 1115531) is 3-(3,4-dichlorophenyl)-1-[(4S)-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-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CC(C)CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is ZSXOXIODKXEIMJ-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-(3,4-dichlorophenyl)-1-[(4S)-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-[(4S)-5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 1115531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).