3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea

C18H22N2S — CID 71821656

IUPAC3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
SMILESCCN(C(=S)Nc1cc(C)cc(C)c1)c1cccc(C)c1
InChIInChI=1S/C18H22N2S/c1-5-20(17-8-6-7-13(2)12-17)18(21)19-16-10-14(3)9-15(4)11-16/h6-12H,5H2,1-4H3,(H,19,21)
InChIKeyCOWOTHOTVSECJS-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.84
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea

3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea (PubChem CID 71821656) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
PubChem CID71821656
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
SMILESCCN(C(=S)Nc1cc(C)cc(C)c1)c1cccc(C)c1
InChIInChI=1S/C18H22N2S/c1-5-20(17-8-6-7-13(2)12-17)18(21)19-16-10-14(3)9-15(4)11-16/h6-12H,5H2,1-4H3,(H,19,21)
InChIKeyCOWOTHOTVSECJS-UHFFFAOYSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.84
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-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 3841531
3-(3,5-dimethylphenyl)-1-methyl-1-(3-methylphenyl)thiourea
CID 71821658
3-(3,5-dihydroxyphenyl)-1-ethyl-1-(3-methylphenyl)urea
CID 108895597
N'-ethyl-N'-(3-methylphenyl)-N-phenyloxamide
CID 108521844
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-ethyl-N-[(3E)-hexa-1,3-dien-2-yl]-3-methylaniline
CID 146424410
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 61103383
3-(3,4-difluorophenyl)-1-ethyl-1-(3-methylphenyl)urea
CID 108992795
1-[3-(carbamothioylamino)phenyl]-1,3-diethylthiourea
CID 121009711
N-(2,6-dimethylphenyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 108532413
4,5-dibromo-N-ethyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 113221701

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea (CID 71821656) is 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea is CCN(C(=S)Nc1cc(C)cc(C)c1)c1cccc(C)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The InChIKey is COWOTHOTVSECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-5-20(17-8-6-7-13(2)12-17)18(21)19-16-10-14(3)9-15(4)11-16/h6-12H,5H2,1-4H3,(H,19,21).
What are the key properties of 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea has a molecular weight of 298.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea is sourced from PubChem (CID 71821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).