3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

C17H19ClN2S2 — CID 8787206

IUPAC3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2S2/c1-12-4-7-14(10-16(12)18)19-17(21)20(2)11-13-5-8-15(22-3)9-6-13/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUKXAFBARDCPJLG-UHFFFAOYSA-N
MW350.94 g/mol
LogP5.20
Rot. Bonds4

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

3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8787206) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8787206
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2S2/c1-12-4-7-14(10-16(12)18)19-17(21)20(2)11-13-5-8-15(22-3)9-6-13/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUKXAFBARDCPJLG-UHFFFAOYSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.20
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-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
CID 8768680
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
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
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
CID 2471013

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8787206) is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CN(C)C(=S)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is UKXAFBARDCPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c1-12-4-7-14(10-16(12)18)19-17(21)20(2)11-13-5-8-15(22-3)9-6-13/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 350.94 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8787206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).