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

C16H16BrClN2S2 — CID 100587644

IUPAC1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESS=C(NCCSCc1cccc(Cl)c1)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN2S2/c17-13-4-2-6-15(10-13)20-16(21)19-7-8-22-11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H2,19,20,21)
InChIKeyPCVSUECVCZSWQH-UHFFFAOYSA-N
MW415.81 g/mol
LogP5.32
Rot. Bonds6

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

1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea (PubChem CID 100587644) has the molecular formula C16H16BrClN2S2 and a molecular weight of 415.81 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
PubChem CID100587644
Molecular FormulaC16H16BrClN2S2
Molecular Weight415.81 g/mol
Exact Mass413.96
IUPAC Name1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
SMILESS=C(NCCSCc1cccc(Cl)c1)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN2S2/c17-13-4-2-6-15(10-13)20-16(21)19-7-8-22-11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H2,19,20,21)
InChIKeyPCVSUECVCZSWQH-UHFFFAOYSA-N
XLogP5.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.81
LogP ≤ 55.32
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-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea (CID 100587644) is 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea is S=C(NCCSCc1cccc(Cl)c1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea?
The InChIKey is PCVSUECVCZSWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S2/c17-13-4-2-6-15(10-13)20-16(21)19-7-8-22-11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea?
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea has a molecular weight of 415.81 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 100587644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).