1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

C19H20FN3O2S2 — CID 1402476

IUPAC1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@H]1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20FN3O2S2/c1-19(2)16(23(25)17(24)21-15-6-4-3-5-7-15)22(18(26)27-19)12-13-8-10-14(20)11-9-13/h3-11,16,25H,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyZUHDUGKHVXNUBS-INIZCTEOSA-N
MW405.52 g/mol
LogP4.69
Rot. Bonds4

About 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea

1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (PubChem CID 1402476) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.

Molecular Properties

Compound Name1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
PubChem CID1402476
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC Name1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@H]1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20FN3O2S2/c1-19(2)16(23(25)17(24)21-15-6-4-3-5-7-15)22(18(26)27-19)12-13-8-10-14(20)11-9-13/h3-11,16,25H,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyZUHDUGKHVXNUBS-INIZCTEOSA-N
XLogP4.69
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.69
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 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-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

Related Compounds

1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
CID 2829496
3-(3-chlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 3780793
3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40879562
1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 40879548
3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829498
1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea
CID 56687979
3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829492
1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 74813181
1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
CID 7361041
1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
CID 40884139
3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40884199
3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 40884250

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The IUPAC name of 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea (CID 1402476) is 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea.
What is the SMILES notation for 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The canonical SMILES for 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is CC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@H]1N(O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
The InChIKey is ZUHDUGKHVXNUBS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-19(2)16(23(25)17(24)21-15-6-4-3-5-7-15)22(18(26)27-19)12-13-8-10-14(20)11-9-13/h3-11,16,25H,12H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea?
1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea has a molecular weight of 405.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 1402476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).