3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide

C12H17BrN2S — CID 82805271

IUPAC3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
SMILESCC(C)(C)CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-12(2,3)7-15-10-5-4-8(11(14)16)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyDZSAZDBVDDTXFH-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.54
Rot. Bonds3

About 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide

3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide (PubChem CID 82805271) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
PubChem CID82805271
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
SMILESCC(C)(C)CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-12(2,3)7-15-10-5-4-8(11(14)16)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyDZSAZDBVDDTXFH-UHFFFAOYSA-N
XLogP3.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.54
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-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
CID 82786519
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
CID 113494011
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
CID 107790171

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide (CID 82805271) is 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide is CC(C)(C)CNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide?
The InChIKey is DZSAZDBVDDTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-12(2,3)7-15-10-5-4-8(11(14)16)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,16).
What are the key properties of 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide?
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide has a molecular weight of 301.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 82805271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).