5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide

C12H9Br2NOS2 — CID 83146034

IUPAC5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9Br2NOS2/c13-7-1-2-11(10(4-7)12(15)17)16-5-9-3-8(14)6-18-9/h1-4,6H,5H2,(H2,15,17)
InChIKeyNWXOJJDCKJEYBZ-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.49
Rot. Bonds4

About 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide

5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide (PubChem CID 83146034) has the molecular formula C12H9Br2NOS2 and a molecular weight of 407.15 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
PubChem CID83146034
Molecular FormulaC12H9Br2NOS2
Molecular Weight407.15 g/mol
Exact Mass404.85
IUPAC Name5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9Br2NOS2/c13-7-1-2-11(10(4-7)12(15)17)16-5-9-3-8(14)6-18-9/h1-4,6H,5H2,(H2,15,17)
InChIKeyNWXOJJDCKJEYBZ-UHFFFAOYSA-N
XLogP4.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide
CID 83145832
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322949
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide (CID 83146034) is 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCc1cc(Br)cs1.
What is the InChIKey of 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is NWXOJJDCKJEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NOS2/c13-7-1-2-11(10(4-7)12(15)17)16-5-9-3-8(14)6-18-9/h1-4,6H,5H2,(H2,15,17).
What are the key properties of 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide?
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 407.15 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 83146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).