1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea

C24H34N2S — CID 156865135

IUPAC1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)Nc2c(C(C)(C)C)cccc2C(C)(C)C)c(C)c1
InChIInChI=1S/C24H34N2S/c1-15-13-16(2)20(17(3)14-15)25-22(27)26-21-18(23(4,5)6)11-10-12-19(21)24(7,8)9/h10-14H,1-9H3,(H2,25,26,27)
InChIKeyORWZGZRYGFMTTP-UHFFFAOYSA-N
MW382.62 g/mol
LogP7.02
Rot. Bonds2

About 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 156865135) has the molecular formula C24H34N2S and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID156865135
Molecular FormulaC24H34N2S
Molecular Weight382.62 g/mol
Exact Mass382.24
IUPAC Name1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)Nc2c(C(C)(C)C)cccc2C(C)(C)C)c(C)c1
InChIInChI=1S/C24H34N2S/c1-15-13-16(2)20(17(3)14-15)25-22(27)26-21-18(23(4,5)6)11-10-12-19(21)24(7,8)9/h10-14H,1-9H3,(H2,25,26,27)
InChIKeyORWZGZRYGFMTTP-UHFFFAOYSA-N
XLogP7.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 57.02
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

1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
2-N-(2-tert-butylphenyl)-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142412
(2,4,6-trimethylphenyl)thiourea
CID 2731118
N-(2,6-dimethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512317
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4664118
N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1351941
2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 7899789
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 156865135) is 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)Nc2c(C(C)(C)C)cccc2C(C)(C)C)c(C)c1.
What is the InChIKey of 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is ORWZGZRYGFMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2S/c1-15-13-16(2)20(17(3)14-15)25-22(27)26-21-18(23(4,5)6)11-10-12-19(21)24(7,8)9/h10-14H,1-9H3,(H2,25,26,27).
What are the key properties of 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 382.62 g/mol, XLogP of 7.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-ditert-butylphenyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 156865135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).