3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea

C15H14ClN3O2S2 — CID 134118666

IUPAC3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea
SMILESO=C(/C=N/N(CCO)C(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C15H14ClN3O2S2/c16-11-3-5-12(6-4-11)18-15(22)19(7-8-20)17-10-13(21)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,22)/b17-10+
InChIKeyUWKHYPOMMIBLPR-LICLKQGHSA-N
MW367.88 g/mol
LogP3.26
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea

3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea (PubChem CID 134118666) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea
PubChem CID134118666
Molecular FormulaC15H14ClN3O2S2
Molecular Weight367.88 g/mol
Exact Mass367.02
IUPAC Name3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea
SMILESO=C(/C=N/N(CCO)C(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C15H14ClN3O2S2/c16-11-3-5-12(6-4-11)18-15(22)19(7-8-20)17-10-13(21)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,22)/b17-10+
InChIKeyUWKHYPOMMIBLPR-LICLKQGHSA-N
XLogP3.26
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea 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-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
CID 141329084
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-(4-chlorophenyl)acetamide
CID 47118154
2-[(4-chlorophenyl)hydrazinylidene]-3-hydrazinylidene-1-thiophen-2-ylpropan-1-one
CID 3729407
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea
CID 134111023
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
3-[2-hydroxyethyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324429
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852
N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1342504
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-ethylthiophene-2-carboxamide
CID 1172185

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea (CID 134118666) is 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea is O=C(/C=N/N(CCO)C(=S)Nc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea?
The InChIKey is UWKHYPOMMIBLPR-LICLKQGHSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c16-11-3-5-12(6-4-11)18-15(22)19(7-8-20)17-10-13(21)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,22)/b17-10+.
What are the key properties of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea?
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea has a molecular weight of 367.88 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea is sourced from PubChem (CID 134118666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).