1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea

C18H17N5S — CID 86577640

IUPAC1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H17N5S/c1-14(21-22-18(24)20-16-5-3-2-4-6-16)15-7-9-17(10-8-15)23-12-11-19-13-23/h2-13H,1H3,(H2,20,22,24)/b21-14+
InChIKeyCHDRENWBXKXGML-KGENOOAVSA-N
MW335.44 g/mol
LogP3.58
Rot. Bonds4

About 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea

1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea (PubChem CID 86577640) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
PubChem CID86577640
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H17N5S/c1-14(21-22-18(24)20-16-5-3-2-4-6-16)15-7-9-17(10-8-15)23-12-11-19-13-23/h2-13H,1H3,(H2,20,22,24)/b21-14+
InChIKeyCHDRENWBXKXGML-KGENOOAVSA-N
XLogP3.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

[1-(4-imidazol-1-ylphenyl)ethylideneamino] N-phenylcarbamate
CID 1487834
methyl N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]carbamate
CID 1471816
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]propanamide
CID 17250261
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
2-[2-[1-(4-imidazol-1-ylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 4238759
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-9H-xanthene-9-carboxamide
CID 6092650
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3484364
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]phthalazin-1-amine
CID 6414863

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea (CID 86577640) is 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea?
The InChIKey is CHDRENWBXKXGML-KGENOOAVSA-N. The full InChI is InChI=1S/C18H17N5S/c1-14(21-22-18(24)20-16-5-3-2-4-6-16)15-7-9-17(10-8-15)23-12-11-19-13-23/h2-13H,1H3,(H2,20,22,24)/b21-14+.
What are the key properties of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea?
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea has a molecular weight of 335.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 86577640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).