1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea

C17H17BrCl2N2S2 — CID 100599298

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESCc1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Br
InChIInChI=1S/C17H17BrCl2N2S2/c1-11-8-13(3-4-14(11)18)22-17(23)21-6-7-24-10-12-2-5-15(19)16(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H2,21,22,23)
InChIKeyGZSBHENJGYBAQQ-UHFFFAOYSA-N
MW464.28 g/mol
LogP6.28
Rot. Bonds6

About 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea (PubChem CID 100599298) has the molecular formula C17H17BrCl2N2S2 and a molecular weight of 464.28 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
PubChem CID100599298
Molecular FormulaC17H17BrCl2N2S2
Molecular Weight464.28 g/mol
Exact Mass461.94
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESCc1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Br
InChIInChI=1S/C17H17BrCl2N2S2/c1-11-8-13(3-4-14(11)18)22-17(23)21-6-7-24-10-12-2-5-15(19)16(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H2,21,22,23)
InChIKeyGZSBHENJGYBAQQ-UHFFFAOYSA-N
XLogP6.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 56.28
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-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea (CID 100599298) is 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea is Cc1cc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea?
The InChIKey is GZSBHENJGYBAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N2S2/c1-11-8-13(3-4-14(11)18)22-17(23)21-6-7-24-10-12-2-5-15(19)16(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea has a molecular weight of 464.28 g/mol, XLogP of 6.28, 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-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 100599298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).