1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea

C23H23N3S — CID 4236190

IUPAC1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3S/c1-17(2)18-13-15-21(16-14-18)24-23(27)26-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3,(H2,24,26,27)
InChIKeyFMLONVRRKPFPMF-UHFFFAOYSA-N
MW373.53 g/mol
LogP5.55
Rot. Bonds5

About 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea

1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 4236190) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID4236190
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3S/c1-17(2)18-13-15-21(16-14-18)24-23(27)26-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3,(H2,24,26,27)
InChIKeyFMLONVRRKPFPMF-UHFFFAOYSA-N
XLogP5.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.55
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

1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
CID 162669713
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-phenylmethoxy-3-(4-propan-2-ylphenyl)thiourea
CID 8657811

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea (CID 4236190) is 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is FMLONVRRKPFPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3S/c1-17(2)18-13-15-21(16-14-18)24-23(27)26-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3,(H2,24,26,27).
What are the key properties of 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 373.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 4236190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).