3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

C18H22N2S2 — CID 8682917

IUPAC3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2S2/c1-13-5-8-16(11-14(13)2)19-18(21)20(3)12-15-6-9-17(22-4)10-7-15/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyNIIVNTCOIJPNTK-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.85
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8682917) has the molecular formula C18H22N2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8682917
Molecular FormulaC18H22N2S2
Molecular Weight330.52 g/mol
Exact Mass330.12
IUPAC Name3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H22N2S2/c1-13-5-8-16(11-14(13)2)19-18(21)20(3)12-15-6-9-17(22-4)10-7-15/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyNIIVNTCOIJPNTK-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8682917) is 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is NIIVNTCOIJPNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S2/c1-13-5-8-16(11-14(13)2)19-18(21)20(3)12-15-6-9-17(22-4)10-7-15/h5-11H,12H2,1-4H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 330.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8682917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).