2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide

C14H14BrN3S — CID 114881999

IUPAC2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccncc1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-5-7-17-8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyMOZPYWNULMGDLD-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.11
Rot. Bonds4

About 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide

2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (PubChem CID 114881999) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
PubChem CID114881999
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccncc1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-5-7-17-8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyMOZPYWNULMGDLD-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
CID 114882297
2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
CID 114887491
4-(aminomethyl)-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 82794707

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (CID 114881999) is 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is CN(Cc1ccncc1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is MOZPYWNULMGDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-18(9-10-5-7-17-8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 336.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114881999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).