1-benzyl-3-(2-tert-butylphenyl)thiourea

C18H22N2S — CID 2333098

IUPAC1-benzyl-3-(2-tert-butylphenyl)thiourea
SMILESCC(C)(C)c1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C18H22N2S/c1-18(2,3)15-11-7-8-12-16(15)20-17(21)19-13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H2,19,20,21)
InChIKeyGTIRIHGUGCXBFH-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.47
Rot. Bonds3

About 1-benzyl-3-(2-tert-butylphenyl)thiourea

1-benzyl-3-(2-tert-butylphenyl)thiourea (PubChem CID 2333098) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-benzyl-3-(2-tert-butylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-tert-butylphenyl)thiourea
PubChem CID2333098
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-benzyl-3-(2-tert-butylphenyl)thiourea
SMILESCC(C)(C)c1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C18H22N2S/c1-18(2,3)15-11-7-8-12-16(15)20-17(21)19-13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H2,19,20,21)
InChIKeyGTIRIHGUGCXBFH-UHFFFAOYSA-N
XLogP4.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.47
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-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077085
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 56601563
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-(2-tert-butylphenyl)-2,2-dimethyl-N'-[(4-methylphenyl)methyl]propanediamide
CID 108962027
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-benzyl-3-propylthiourea
CID 12725927

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-tert-butylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-tert-butylphenyl)thiourea (CID 2333098) is 1-benzyl-3-(2-tert-butylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-tert-butylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-tert-butylphenyl)thiourea is CC(C)(C)c1ccccc1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-tert-butylphenyl)thiourea?
The InChIKey is GTIRIHGUGCXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-18(2,3)15-11-7-8-12-16(15)20-17(21)19-13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-benzyl-3-(2-tert-butylphenyl)thiourea?
1-benzyl-3-(2-tert-butylphenyl)thiourea has a molecular weight of 298.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-tert-butylphenyl)thiourea is sourced from PubChem (CID 2333098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).