3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea

C16H16Cl2N2S — CID 3841531

IUPAC3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
SMILESCCN(C(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(C)c1
InChIInChI=1S/C16H16Cl2N2S/c1-3-20(15-6-4-5-11(2)7-15)16(21)19-14-9-12(17)8-13(18)10-14/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyAXRUJABPBMQHGF-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.53
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea

3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea (PubChem CID 3841531) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
PubChem CID3841531
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
SMILESCCN(C(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(C)c1
InChIInChI=1S/C16H16Cl2N2S/c1-3-20(15-6-4-5-11(2)7-15)16(21)19-14-9-12(17)8-13(18)10-14/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyAXRUJABPBMQHGF-UHFFFAOYSA-N
XLogP5.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.53
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-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 71821656
1-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
3-(3,5-dihydroxyphenyl)-1-ethyl-1-(3-methylphenyl)urea
CID 108895597
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-(4-chlorophenyl)-N'-ethyl-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108969024
3-(3,5-dimethylphenyl)-1-methyl-1-(3-methylphenyl)thiourea
CID 71821658
3-(3,4-difluorophenyl)-1-ethyl-1-(3-methylphenyl)urea
CID 108992795
N-(3-chlorophenyl)-2-(N-ethyl-3-methylanilino)acetamide
CID 109008467
N'-ethyl-N'-(3-methylphenyl)-N-phenyloxamide
CID 108521844
5-(3-chloroanilino)-N-ethyl-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 109292815
3-N-(3-chlorophenyl)-5-N-ethyl-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109108801
N-ethyl-N-[(3E)-hexa-1,3-dien-2-yl]-3-methylaniline
CID 146424410

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea (CID 3841531) is 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea is CCN(C(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(C)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
The InChIKey is AXRUJABPBMQHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-3-20(15-6-4-5-11(2)7-15)16(21)19-14-9-12(17)8-13(18)10-14/h4-10H,3H2,1-2H3,(H,19,21).
What are the key properties of 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea?
3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea has a molecular weight of 339.29 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea is sourced from PubChem (CID 3841531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).