3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea

C18H22N2S — CID 8681314

IUPAC3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
SMILESCCc1ccc(NC(=S)N(C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2S/c1-4-15-9-11-17(12-10-15)19-18(21)20(3)13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,19,21)
InChIKeySTQOZFDTXIAAKM-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.39
Rot. Bonds4

About 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea

3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea (PubChem CID 8681314) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
PubChem CID8681314
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
SMILESCCc1ccc(NC(=S)N(C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2S/c1-4-15-9-11-17(12-10-15)19-18(21)20(3)13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,19,21)
InChIKeySTQOZFDTXIAAKM-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
3-(4-ethylphenyl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 8681181
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8785660
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
CID 8682661

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea (CID 8681314) is 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea is CCc1ccc(NC(=S)N(C)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
The InChIKey is STQOZFDTXIAAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-4-15-9-11-17(12-10-15)19-18(21)20(3)13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,19,21).
What are the key properties of 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea?
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea has a molecular weight of 298.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 8681314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).