3-bromo-4-(methylamino)benzenecarbothioamide

C8H9BrN2S — CID 82804993

IUPAC3-bromo-4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C8H9BrN2S/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4,11H,1H3,(H2,10,12)
InChIKeyYTOICNUCKUYKPG-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.12
Rot. Bonds2

About 3-bromo-4-(methylamino)benzenecarbothioamide

3-bromo-4-(methylamino)benzenecarbothioamide (PubChem CID 82804993) has the molecular formula C8H9BrN2S and a molecular weight of 245.14 g/mol. Its IUPAC name is 3-bromo-4-(methylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(methylamino)benzenecarbothioamide
PubChem CID82804993
Molecular FormulaC8H9BrN2S
Molecular Weight245.14 g/mol
Exact Mass243.97
IUPAC Name3-bromo-4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C8H9BrN2S/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4,11H,1H3,(H2,10,12)
InChIKeyYTOICNUCKUYKPG-UHFFFAOYSA-N
XLogP2.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
CID 107790171
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(methylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(methylamino)benzenecarbothioamide (CID 82804993) is 3-bromo-4-(methylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(methylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(methylamino)benzenecarbothioamide is CNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(methylamino)benzenecarbothioamide?
The InChIKey is YTOICNUCKUYKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4,11H,1H3,(H2,10,12).
What are the key properties of 3-bromo-4-(methylamino)benzenecarbothioamide?
3-bromo-4-(methylamino)benzenecarbothioamide has a molecular weight of 245.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(methylamino)benzenecarbothioamide is sourced from PubChem (CID 82804993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).