3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide

C11H12BrF3N2S — CID 82804762

IUPAC3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
SMILESCN(CCC(F)(F)F)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H12BrF3N2S/c1-17(5-4-11(13,14)15)9-3-2-7(10(16)18)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,16,18)
InChIKeyGBFAQMAVYSLBSK-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.47
Rot. Bonds4

About 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide

3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide (PubChem CID 82804762) has the molecular formula C11H12BrF3N2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
PubChem CID82804762
Molecular FormulaC11H12BrF3N2S
Molecular Weight341.20 g/mol
Exact Mass339.99
IUPAC Name3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
SMILESCN(CCC(F)(F)F)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H12BrF3N2S/c1-17(5-4-11(13,14)15)9-3-2-7(10(16)18)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,16,18)
InChIKeyGBFAQMAVYSLBSK-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 107532417
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide (CID 82804762) is 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide is CN(CCC(F)(F)F)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide?
The InChIKey is GBFAQMAVYSLBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2S/c1-17(5-4-11(13,14)15)9-3-2-7(10(16)18)6-8(9)12/h2-3,6H,4-5H2,1H3,(H2,16,18).
What are the key properties of 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide?
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide has a molecular weight of 341.20 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).