2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

C16H17BrN2S — CID 114882056

IUPAC2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cccc(Br)c2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-11-5-3-6-12(9-11)10-19(2)14-8-4-7-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyIEJDSCVQJQZALV-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (PubChem CID 114882056) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
PubChem CID114882056
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cccc(Br)c2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-11-5-3-6-12(9-11)10-19(2)14-8-4-7-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyIEJDSCVQJQZALV-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.03
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

2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-(aminomethyl)-3-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 114879522
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
CID 114887491
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
4-(aminomethyl)-2-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82793405
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (CID 114882056) is 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is Cc1cccc(CN(C)c2cccc(Br)c2C(N)=S)c1.
What is the InChIKey of 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The InChIKey is IEJDSCVQJQZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-11-5-3-6-12(9-11)10-19(2)14-8-4-7-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20).
What are the key properties of 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 114882056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).