1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea

C16H15BrCl2N2S2 — CID 100587203

IUPAC1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H15BrCl2N2S2/c17-13-6-5-12(9-15(13)19)21-16(22)20-7-8-23-10-11-3-1-2-4-14(11)18/h1-6,9H,7-8,10H2,(H2,20,21,22)
InChIKeyOXFURVHBGLBGHB-UHFFFAOYSA-N
MW450.25 g/mol
LogP5.98
Rot. Bonds6

About 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea (PubChem CID 100587203) has the molecular formula C16H15BrCl2N2S2 and a molecular weight of 450.25 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
PubChem CID100587203
Molecular FormulaC16H15BrCl2N2S2
Molecular Weight450.25 g/mol
Exact Mass447.92
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H15BrCl2N2S2/c17-13-6-5-12(9-15(13)19)21-16(22)20-7-8-23-10-11-3-1-2-4-14(11)18/h1-6,9H,7-8,10H2,(H2,20,21,22)
InChIKeyOXFURVHBGLBGHB-UHFFFAOYSA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.25
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
CID 100587084
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea (CID 100587203) is 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea is S=C(NCCSCc1ccccc1Cl)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The InChIKey is OXFURVHBGLBGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2S2/c17-13-6-5-12(9-15(13)19)21-16(22)20-7-8-23-10-11-3-1-2-4-14(11)18/h1-6,9H,7-8,10H2,(H2,20,21,22).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea has a molecular weight of 450.25 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 100587203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).