aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea

C42H36N6O3S2 — CID 158596091

IUPACaminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.NNC(N)=S.O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS.C20H14O2.CH5N3S/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;21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16;2-1(5)4-3/h1-14H,(H3,22,24,26);1-14H;3H2,(H3,2,4,5)
InChIKeyHVASQUKGMBQYNN-UHFFFAOYSA-N
MW736.92 g/mol
LogP6.35
Rot. Bonds9

About aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea

aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea (PubChem CID 158596091) has the molecular formula C42H36N6O3S2 and a molecular weight of 736.92 g/mol. Its IUPAC name is aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Nameaminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
PubChem CID158596091
Molecular FormulaC42H36N6O3S2
Molecular Weight736.92 g/mol
Exact Mass736.23
IUPAC Nameaminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.NNC(N)=S.O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS.C20H14O2.CH5N3S/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;21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16;2-1(5)4-3/h1-14H,(H3,22,24,26);1-14H;3H2,(H3,2,4,5)
InChIKeyHVASQUKGMBQYNN-UHFFFAOYSA-N
XLogP6.35
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]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

[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[[(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 aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea (CID 158596091) is aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.NNC(N)=S.O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is HVASQUKGMBQYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS.C20H14O2.CH5N3S/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;21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16;2-1(5)4-3/h1-14H,(H3,22,24,26);1-14H;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea?
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 736.92 g/mol, XLogP of 6.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 158596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).