[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea

C21H17N3OS — CID 78165247

IUPAC[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)20(25)17-9-5-2-6-10-17/h1-14H,(H3,22,24,26)
InChIKeyJKMYUDUCGOCZSO-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.50
Rot. Bonds5

About [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea

[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea (PubChem CID 78165247) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
PubChem CID78165247
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)20(25)17-9-5-2-6-10-17/h1-14H,(H3,22,24,26)
InChIKeyJKMYUDUCGOCZSO-UHFFFAOYSA-N
XLogP3.50
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
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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Related Compounds

aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
CID 158634364
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
(1-phenylethylideneamino)thiourea
CID 912962
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079
[[(3,4-dichlorophenyl)-phenylmethylidene]amino]urea
CID 3249905
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
diphenylmethanone
CID 3102
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875

Frequently Asked Questions

What is the IUPAC name of [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea (CID 78165247) is [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is JKMYUDUCGOCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)20(25)17-9-5-2-6-10-17/h1-14H,(H3,22,24,26).
What are the key properties of [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 359.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 78165247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).