1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea

C21H19N3S — CID 46228128

IUPAC1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19N3S/c1-16-12-14-19(15-13-16)22-21(25)24-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,22,24,25)
InChIKeyXOVNLYYCVBHPDI-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.73
Rot. Bonds4

About 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea

1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea (PubChem CID 46228128) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea
PubChem CID46228128
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19N3S/c1-16-12-14-19(15-13-16)22-21(25)24-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,22,24,25)
InChIKeyXOVNLYYCVBHPDI-UHFFFAOYSA-N
XLogP4.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea (CID 46228128) is 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea?
The InChIKey is XOVNLYYCVBHPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-16-12-14-19(15-13-16)22-21(25)24-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,22,24,25).
What are the key properties of 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea?
1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea has a molecular weight of 345.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 46228128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).