1,3-bis(3,4-dichlorophenyl)thiourea

C13H8Cl4N2S — CID 4763349

IUPAC1,3-bis(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl4N2S/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)
InChIKeyADTNKNCYYPRXIW-UHFFFAOYSA-N
MW366.10 g/mol
LogP6.11
Rot. Bonds2

About 1,3-bis(3,4-dichlorophenyl)thiourea

1,3-bis(3,4-dichlorophenyl)thiourea (PubChem CID 4763349) has the molecular formula C13H8Cl4N2S and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,3-bis(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3,4-dichlorophenyl)thiourea
PubChem CID4763349
Molecular FormulaC13H8Cl4N2S
Molecular Weight366.10 g/mol
Exact Mass363.92
IUPAC Name1,3-bis(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl4N2S/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)
InChIKeyADTNKNCYYPRXIW-UHFFFAOYSA-N
XLogP6.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.10
LogP ≤ 56.11
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-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1,3-bis(3,4-dichlorophenyl)thiourea (CID 4763349) is 1,3-bis(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1,3-bis(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1,3-bis(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-bis(3,4-dichlorophenyl)thiourea?
The InChIKey is ADTNKNCYYPRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4N2S/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20).
What are the key properties of 1,3-bis(3,4-dichlorophenyl)thiourea?
1,3-bis(3,4-dichlorophenyl)thiourea has a molecular weight of 366.10 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 4763349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).