6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide

C14H14BrN3S — CID 64589642

IUPAC6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
SMILESCC(Nc1cccc(C(N)=S)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3S/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(18-13)14(16)19/h2-9H,1H3,(H2,16,19)(H,17,18)
InChIKeyFBVDYUOMRAMCJJ-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.65
Rot. Bonds4

About 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide

6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide (PubChem CID 64589642) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
PubChem CID64589642
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
SMILESCC(Nc1cccc(C(N)=S)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3S/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(18-13)14(16)19/h2-9H,1H3,(H2,16,19)(H,17,18)
InChIKeyFBVDYUOMRAMCJJ-UHFFFAOYSA-N
XLogP3.65
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(1-pyridin-3-ylethylamino)pyridine-2-carbothioamide
CID 64588051
2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546937
6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-2-carbothioamide
CID 64593735
6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
CID 64588029
ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
CID 64589637
N-[1-(4-bromophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 55112715
N-[1-(4-bromophenyl)ethyl]-2-chloropyrimidin-4-amine
CID 62342465
6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
N-[1-(4-aminophenyl)ethyl]-6-methylpyridin-2-amine
CID 60870792
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
6-[(3,5-dimethylcyclohexyl)amino]pyridine-2-carbothioamide
CID 64732731
2-N-[1-(4-bromophenyl)ethyl]-6-chloropyridine-2,4-diamine
CID 104924061

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide (CID 64589642) is 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide is CC(Nc1cccc(C(N)=S)n1)c1ccc(Br)cc1.
What is the InChIKey of 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide?
The InChIKey is FBVDYUOMRAMCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-9(10-5-7-11(15)8-6-10)17-13-4-2-3-12(18-13)14(16)19/h2-9H,1H3,(H2,16,19)(H,17,18).
What are the key properties of 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide?
6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide has a molecular weight of 336.26 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64589642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).