4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

C13H11BrClN3S — CID 114835487

IUPAC4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1Br
InChIInChI=1S/C13H11BrClN3S/c1-18(13-11(14)6-9(15)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19)
InChIKeyNZSFLVSTRTXFRA-UHFFFAOYSA-N
MW356.68 g/mol
LogP3.90
Rot. Bonds3

About 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (PubChem CID 114835487) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
PubChem CID114835487
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1Br
InChIInChI=1S/C13H11BrClN3S/c1-18(13-11(14)6-9(15)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19)
InChIKeyNZSFLVSTRTXFRA-UHFFFAOYSA-N
XLogP3.90
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 53.90
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

4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 79727409
4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 62971088
5-chloro-2-N-(4-chlorophenyl)-2-N-methylpyridine-2,3-diamine
CID 67905407
2-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114835568
4-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 103582321
N-[2-(aminomethyl)phenyl]-3-bromo-5-chloro-N-methylpyridin-2-amine
CID 114835457
3-bromo-5-chloro-N-cyclobutyl-N-methylpyridin-2-amine
CID 114837418
3-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]-N'-hydroxypropanimidamide
CID 104979865
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3,5-dichloro-N-(4-methoxyphenyl)-N-methylpyridin-2-amine
CID 70584896
N'-(3-bromo-5-chloro-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 114835416
4-[(5-bromopyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 66340530

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (CID 114835487) is 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1Br.
What is the InChIKey of 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The InChIKey is NZSFLVSTRTXFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c1-18(13-11(14)6-9(15)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19).
What are the key properties of 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide has a molecular weight of 356.68 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114835487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).