2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide

C11H15BrN2S2 — CID 114882712

IUPAC2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
SMILESCSC(C)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C11H15BrN2S2/c1-7(16-2)6-14-9-5-3-4-8(12)10(9)11(13)15/h3-5,7,14H,6H2,1-2H3,(H2,13,15)
InChIKeyIQJFYADCABGOLO-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.25
Rot. Bonds5

About 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide

2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide (PubChem CID 114882712) has the molecular formula C11H15BrN2S2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
PubChem CID114882712
Molecular FormulaC11H15BrN2S2
Molecular Weight319.29 g/mol
Exact Mass317.99
IUPAC Name2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
SMILESCSC(C)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C11H15BrN2S2/c1-7(16-2)6-14-9-5-3-4-8(12)10(9)11(13)15/h3-5,7,14H,6H2,1-2H3,(H2,13,15)
InChIKeyIQJFYADCABGOLO-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.25
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

2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100289
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
3-(2-bromoanilino)-2-methylpropanethioamide
CID 82093456
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
CID 113494011
2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
CID 114882671
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide (CID 114882712) is 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide is CSC(C)CNc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide?
The InChIKey is IQJFYADCABGOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S2/c1-7(16-2)6-14-9-5-3-4-8(12)10(9)11(13)15/h3-5,7,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide?
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide has a molecular weight of 319.29 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 114882712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).