1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea

C20H16Cl2N2S2 — CID 19677469

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2N2S2/c1-13-6-9-15(12-17(13)22)23-20(25)24-18-4-2-3-5-19(18)26-16-10-7-14(21)8-11-16/h2-12H,1H3,(H2,23,24,25)
InChIKeyLOICRXGYDBFICF-UHFFFAOYSA-N
MW419.40 g/mol
LogP7.26
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea (PubChem CID 19677469) has the molecular formula C20H16Cl2N2S2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
PubChem CID19677469
Molecular FormulaC20H16Cl2N2S2
Molecular Weight419.40 g/mol
Exact Mass418.01
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C20H16Cl2N2S2/c1-13-6-9-15(12-17(13)22)23-20(25)24-18-4-2-3-5-19(18)26-16-10-7-14(21)8-11-16/h2-12H,1H3,(H2,23,24,25)
InChIKeyLOICRXGYDBFICF-UHFFFAOYSA-N
XLogP7.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 57.26
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-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
CID 19677466
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
CID 23850478
1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 2111214
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea (CID 19677469) is 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea?
The InChIKey is LOICRXGYDBFICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2S2/c1-13-6-9-15(12-17(13)22)23-20(25)24-18-4-2-3-5-19(18)26-16-10-7-14(21)8-11-16/h2-12H,1H3,(H2,23,24,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea has a molecular weight of 419.40 g/mol, XLogP of 7.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea is sourced from PubChem (CID 19677469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).