1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea

C16H17BrN2OS2 — CID 8680595

IUPAC1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN2OS2/c1-20-14-6-4-13(5-7-14)19-16(21)18-10-11-22-15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyGBVFDBUCFBCNJG-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.54
Rot. Bonds6

About 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea

1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 8680595) has the molecular formula C16H17BrN2OS2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID8680595
Molecular FormulaC16H17BrN2OS2
Molecular Weight397.36 g/mol
Exact Mass396.00
IUPAC Name1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN2OS2/c1-20-14-6-4-13(5-7-14)19-16(21)18-10-11-22-15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyGBVFDBUCFBCNJG-UHFFFAOYSA-N
XLogP4.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563087
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
CID 8769266
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 134475077
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea (CID 8680595) is 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCSc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is GBVFDBUCFBCNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS2/c1-20-14-6-4-13(5-7-14)19-16(21)18-10-11-22-15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea?
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 397.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8680595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).