1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea

C17H18Cl2N2S — CID 8683450

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(C)c(NC(=S)N(C)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H18Cl2N2S/c1-11-4-5-12(2)16(8-11)20-17(22)21(3)10-13-6-7-14(18)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyOZPXDVRDUFCBIE-UHFFFAOYSA-N
MW353.32 g/mol
LogP5.44
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea

1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea (PubChem CID 8683450) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
PubChem CID8683450
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(C)c(NC(=S)N(C)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H18Cl2N2S/c1-11-4-5-12(2)16(8-11)20-17(22)21(3)10-13-6-7-14(18)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyOZPXDVRDUFCBIE-UHFFFAOYSA-N
XLogP5.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 55.44
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

3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
CID 137163213
2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium
CID 8788124
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 17375257
1-[(2,3-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8682696
3,4-dichloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 2672632
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea (CID 8683450) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea is Cc1ccc(C)c(NC(=S)N(C)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The InChIKey is OZPXDVRDUFCBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-11-4-5-12(2)16(8-11)20-17(22)21(3)10-13-6-7-14(18)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea has a molecular weight of 353.32 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 8683450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).