1-benzyl-3-(2,6-dimethylphenyl)thiourea

C16H18N2S — CID 698357

IUPAC1-benzyl-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-12-7-6-8-13(2)15(12)18-16(19)17-11-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyKELBTDZOUHKALA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.79
Rot. Bonds3

About 1-benzyl-3-(2,6-dimethylphenyl)thiourea

1-benzyl-3-(2,6-dimethylphenyl)thiourea (PubChem CID 698357) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,6-dimethylphenyl)thiourea
PubChem CID698357
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1-benzyl-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-12-7-6-8-13(2)15(12)18-16(19)17-11-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyKELBTDZOUHKALA-UHFFFAOYSA-N
XLogP3.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.79
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

N-(2-Methylphenyl)thiourea
CID 2787703
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
N-(2,4,6-Trimethylphenyl)thiourea
CID 2731118
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1,3-Bis(o-tolyl)thiourea
CID 688028
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
1-Benzyl-3-phenyl-2-thiourea
CID 668300
Carbanilide, 4-methylthio-
CID 853904
5-Ethyl-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751652

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,6-dimethylphenyl)thiourea (CID 698357) is 1-benzyl-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is KELBTDZOUHKALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-7-6-8-13(2)15(12)18-16(19)17-11-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(2,6-dimethylphenyl)thiourea?
1-benzyl-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 270.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 698357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).