1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea

C15H14BrClN2S2 — CID 100584397

IUPAC1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H14BrClN2S2/c16-13-7-6-11(10-14(13)17)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyMCCZLLACYJDXDA-UHFFFAOYSA-N
MW401.78 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 100584397) has the molecular formula C15H14BrClN2S2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
PubChem CID100584397
Molecular FormulaC15H14BrClN2S2
Molecular Weight401.78 g/mol
Exact Mass399.95
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H14BrClN2S2/c16-13-7-6-11(10-14(13)17)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyMCCZLLACYJDXDA-UHFFFAOYSA-N
XLogP5.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.78
LogP ≤ 55.18
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-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea (CID 100584397) is 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea is S=C(NCCSc1ccccc1)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is MCCZLLACYJDXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S2/c16-13-7-6-11(10-14(13)17)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,19,20).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 401.78 g/mol, XLogP of 5.18, 5 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-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 100584397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).