1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea

C13H9Cl3N2S — CID 976509

IUPAC1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2S/c14-8-5-6-12(10(16)7-8)18-13(19)17-11-4-2-1-3-9(11)15/h1-7H,(H2,17,18,19)
InChIKeyBHHILCCNUUDWPO-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.46
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea

1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 976509) has the molecular formula C13H9Cl3N2S and a molecular weight of 331.66 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
PubChem CID976509
Molecular FormulaC13H9Cl3N2S
Molecular Weight331.66 g/mol
Exact Mass329.96
IUPAC Name1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2S/c14-8-5-6-12(10(16)7-8)18-13(19)17-11-4-2-1-3-9(11)15/h1-7H,(H2,17,18,19)
InChIKeyBHHILCCNUUDWPO-UHFFFAOYSA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea (CID 976509) is 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea is S=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is BHHILCCNUUDWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2S/c14-8-5-6-12(10(16)7-8)18-13(19)17-11-4-2-1-3-9(11)15/h1-7H,(H2,17,18,19).
What are the key properties of 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 331.66 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 976509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).