1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea

C18H22N2OS — CID 3837590

IUPAC1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1cc(C)cc(C)c1
InChIInChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-16(17)20-18(22)19-12-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H2,19,20,22)
InChIKeyBCBKWLHWYBKXJX-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.19
Rot. Bonds5

About 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea

1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 3837590) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID3837590
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1cc(C)cc(C)c1
InChIInChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-16(17)20-18(22)19-12-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H2,19,20,22)
InChIKeyBCBKWLHWYBKXJX-UHFFFAOYSA-N
XLogP4.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887
1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749072
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-ethoxyphenyl)thiourea
CID 19678089
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
1-(3,5-difluorophenyl)-3-(2-ethoxyphenyl)thiourea
CID 53488862
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea (CID 3837590) is 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is BCBKWLHWYBKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-16(17)20-18(22)19-12-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 3837590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).