1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea

C16H16Cl2N2S — CID 19649413

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N2S/c1-11-2-4-12(5-3-11)9-19-16(21)20-10-13-6-7-14(17)15(18)8-13/h2-8H,9-10H2,1H3,(H2,19,20,21)
InChIKeyXTKAOIGAAXXSFU-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.47
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea

1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 19649413) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID19649413
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N2S/c1-11-2-4-12(5-3-11)9-19-16(21)20-10-13-6-7-14(17)15(18)8-13/h2-8H,9-10H2,1H3,(H2,19,20,21)
InChIKeyXTKAOIGAAXXSFU-UHFFFAOYSA-N
XLogP4.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea (CID 19649413) is 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is XTKAOIGAAXXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-11-2-4-12(5-3-11)9-19-16(21)20-10-13-6-7-14(17)15(18)8-13/h2-8H,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 339.29 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 19649413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).