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'}

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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).