3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide

C12H17BrN2S2 — CID 113494011

IUPAC3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
SMILESCSC(C)CCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S2/c1-8(17-2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyITHXSDJOUMSEAG-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.64
Rot. Bonds6

About 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide

3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide (PubChem CID 113494011) has the molecular formula C12H17BrN2S2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
PubChem CID113494011
Molecular FormulaC12H17BrN2S2
Molecular Weight333.32 g/mol
Exact Mass332.00
IUPAC Name3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
SMILESCSC(C)CCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S2/c1-8(17-2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyITHXSDJOUMSEAG-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
CID 114896008
3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
CID 82786519
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide (CID 113494011) is 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide is CSC(C)CCNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide?
The InChIKey is ITHXSDJOUMSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S2/c1-8(17-2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16).
What are the key properties of 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide?
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide has a molecular weight of 333.32 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide is sourced from PubChem (CID 113494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).