3-bromo-N-(4-bromophenyl)benzenecarbothioamide

C13H9Br2NS — CID 3001424

IUPAC3-bromo-N-(4-bromophenyl)benzenecarbothioamide
SMILESS=C(Nc1ccc(Br)cc1)c1cccc(Br)c1
InChIInChI=1S/C13H9Br2NS/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,(H,16,17)
InChIKeyRMPOMJGFHQTAPH-UHFFFAOYSA-N
MW371.10 g/mol
LogP5.00
Rot. Bonds2

About 3-bromo-N-(4-bromophenyl)benzenecarbothioamide

3-bromo-N-(4-bromophenyl)benzenecarbothioamide (PubChem CID 3001424) has the molecular formula C13H9Br2NS and a molecular weight of 371.10 g/mol. Its IUPAC name is 3-bromo-N-(4-bromophenyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromophenyl)benzenecarbothioamide
PubChem CID3001424
Molecular FormulaC13H9Br2NS
Molecular Weight371.10 g/mol
Exact Mass368.88
IUPAC Name3-bromo-N-(4-bromophenyl)benzenecarbothioamide
SMILESS=C(Nc1ccc(Br)cc1)c1cccc(Br)c1
InChIInChI=1S/C13H9Br2NS/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,(H,16,17)
InChIKeyRMPOMJGFHQTAPH-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-methylphenyl)benzenecarbothioamide
CID 3001420
3-bromo-N-(4-butylphenyl)benzenecarbothioamide
CID 3005909
N-[4-(3-bromobenzoyl)phenyl]acetamide
CID 43337929
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
1,3-dibromobenzene;1,4-dibromobenzene
CID 70555684
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
potassium N-(4-bromophenyl)carbamodithioate
CID 177254084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromophenyl)benzenecarbothioamide?
The IUPAC name of 3-bromo-N-(4-bromophenyl)benzenecarbothioamide (CID 3001424) is 3-bromo-N-(4-bromophenyl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-N-(4-bromophenyl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-N-(4-bromophenyl)benzenecarbothioamide is S=C(Nc1ccc(Br)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4-bromophenyl)benzenecarbothioamide?
The InChIKey is RMPOMJGFHQTAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NS/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,(H,16,17).
What are the key properties of 3-bromo-N-(4-bromophenyl)benzenecarbothioamide?
3-bromo-N-(4-bromophenyl)benzenecarbothioamide has a molecular weight of 371.10 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-bromophenyl)benzenecarbothioamide is sourced from PubChem (CID 3001424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).