1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea

C25H28N2S — CID 3281911

IUPAC1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H28N2S/c1-25(2,3)21-14-16-22(17-15-21)27-24(28)26-18-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23H,18H2,1-3H3,(H2,26,27,28)
InChIKeyXVBHTZHKZALXHX-UHFFFAOYSA-N
MW388.58 g/mol
LogP6.10
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea

1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea (PubChem CID 3281911) has the molecular formula C25H28N2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
PubChem CID3281911
Molecular FormulaC25H28N2S
Molecular Weight388.58 g/mol
Exact Mass388.20
IUPAC Name1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H28N2S/c1-25(2,3)21-14-16-22(17-15-21)27-24(28)26-18-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23H,18H2,1-3H3,(H2,26,27,28)
InChIKeyXVBHTZHKZALXHX-UHFFFAOYSA-N
XLogP6.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
CID 3252707
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
N-(4-tert-butylphenyl)-2,2-diphenylacetamide
CID 7914210
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2105931

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea (CID 3281911) is 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea is CC(C)(C)c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea?
The InChIKey is XVBHTZHKZALXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S/c1-25(2,3)21-14-16-22(17-15-21)27-24(28)26-18-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23H,18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea?
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea has a molecular weight of 388.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea is sourced from PubChem (CID 3281911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).