[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea

C22H19N3S — CID 123532464

IUPAC[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea
SMILESC=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H19N3S/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)21(24-25-22(23)26)19-10-6-3-7-11-19/h2-15H,1H2,(H3,23,25,26)
InChIKeyALUGNNSONULGDL-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.33
Rot. Bonds5

About [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea

[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea (PubChem CID 123532464) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea.

Molecular Properties

Compound Name[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea
PubChem CID123532464
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea
SMILESC=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H19N3S/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)21(24-25-22(23)26)19-10-6-3-7-11-19/h2-15H,1H2,(H3,23,25,26)
InChIKeyALUGNNSONULGDL-UHFFFAOYSA-N
XLogP4.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(1-Phenylethylidene)Hydrazinecarbothioamide
CID 5776548
Benzophenone thiosemicarbazide
CID 3001308
3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
[(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methyl-carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 5387783
[(Z)-1-(4-methylphenyl)ethylideneamino]thiourea
CID 5354385
Acetophenone-thiosemicarbazone
CID 5359703
[(E)-[(4-methylphenyl)-phenylmethylidene]amino]thiourea
CID 15722900
[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
CID 7728962
[(Z)-1,3-diphenylpropylideneamino]thiourea
CID 44449925
5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol
CID 2382930
[(E)-1-phenylbutylideneamino]thiourea
CID 5717922
[(E)-(4-butylphenyl)methylideneamino]thiourea
CID 6474576

Frequently Asked Questions

What is the IUPAC name of [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea?
The IUPAC name of [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea (CID 123532464) is [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea.
What is the SMILES notation for [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea?
The canonical SMILES for [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea is C=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1.
What is the InChIKey of [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea?
The InChIKey is ALUGNNSONULGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)21(24-25-22(23)26)19-10-6-3-7-11-19/h2-15H,1H2,(H3,23,25,26).
What are the key properties of [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea?
[[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea has a molecular weight of 357.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea is sourced from PubChem (CID 123532464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).