1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea

C19H13Cl3N2S2 — CID 19677462

IUPAC1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl3N2S2/c20-12-5-8-14(9-6-12)26-18-4-2-1-3-17(18)24-19(25)23-13-7-10-15(21)16(22)11-13/h1-11H,(H2,23,24,25)
InChIKeyYSUOVCLOOZBBQU-UHFFFAOYSA-N
MW439.82 g/mol
LogP7.61
Rot. Bonds4

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

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19677462) has the molecular formula C19H13Cl3N2S2 and a molecular weight of 439.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID19677462
Molecular FormulaC19H13Cl3N2S2
Molecular Weight439.82 g/mol
Exact Mass437.96
IUPAC Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl3N2S2/c20-12-5-8-14(9-6-12)26-18-4-2-1-3-17(18)24-19(25)23-13-7-10-15(21)16(22)11-13/h1-11H,(H2,23,24,25)
InChIKeyYSUOVCLOOZBBQU-UHFFFAOYSA-N
XLogP7.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
CID 19677466
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
CID 23850478
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 5207325
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea (CID 19677462) is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is YSUOVCLOOZBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2S2/c20-12-5-8-14(9-6-12)26-18-4-2-1-3-17(18)24-19(25)23-13-7-10-15(21)16(22)11-13/h1-11H,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 439.82 g/mol, XLogP of 7.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19677462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).