1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea

C17H20N2S — CID 820147

IUPAC1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-3-15-11-7-8-13(2)16(15)19-17(20)18-12-14-9-5-4-6-10-14/h4-11H,3,12H2,1-2H3,(H2,18,19,20)
InChIKeyAEUFQGFXEGFIHQ-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.04
Rot. Bonds4

About 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea

1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea (PubChem CID 820147) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea
PubChem CID820147
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-3-15-11-7-8-13(2)16(15)19-17(20)18-12-14-9-5-4-6-10-14/h4-11H,3,12H2,1-2H3,(H2,18,19,20)
InChIKeyAEUFQGFXEGFIHQ-UHFFFAOYSA-N
XLogP4.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.04
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-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
5-Ethyl-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751652
5-Ethyl-1-(3-methylphenyl)-1,3,5-triazinane-2-thione
CID 751654
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea (CID 820147) is 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea is CCc1cccc(C)c1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea?
The InChIKey is AEUFQGFXEGFIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-15-11-7-8-13(2)16(15)19-17(20)18-12-14-9-5-4-6-10-14/h4-11H,3,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea?
1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea has a molecular weight of 284.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethyl-6-methylphenyl)thiourea is sourced from PubChem (CID 820147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).