1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea

C12H12ClN5S — CID 135679508

IUPAC1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN5S/c1-8(11-6-7-14-17-11)16-18-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,17)(H2,15,18,19)/b16-8+
InChIKeyGMUDXLCWUBAGOC-LZYBPNLTSA-N
MW293.78 g/mol
LogP2.77
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea

1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea (PubChem CID 135679508) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
PubChem CID135679508
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN5S/c1-8(11-6-7-14-17-11)16-18-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,17)(H2,15,18,19)/b16-8+
InChIKeyGMUDXLCWUBAGOC-LZYBPNLTSA-N
XLogP2.77
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]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

4-(2-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1839212
(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 842639
1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 155563436
Brn 4877321
CID 3072255
1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
CID 5270684
1-(4-Chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
CID 2808811
1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 135473018
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 136870142
(2E)-N-(2,4-dichlorophenyl)-2-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}hydrazinecarbothioamide
CID 135650557

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea (CID 135679508) is 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1ccn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The InChIKey is GMUDXLCWUBAGOC-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-8(11-6-7-14-17-11)16-18-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,17)(H2,15,18,19)/b16-8+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea has a molecular weight of 293.78 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135679508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).