6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide

C12H12BrN3S2 — CID 106036602

IUPAC6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C12H12BrN3S2/c13-10-5-4-8(18-10)6-7-15-11-3-1-2-9(16-11)12(14)17/h1-5H,6-7H2,(H2,14,17)(H,15,16)
InChIKeyVPIKJMZCWWOYFS-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.19
Rot. Bonds5

About 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide

6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide (PubChem CID 106036602) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide
PubChem CID106036602
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C12H12BrN3S2/c13-10-5-4-8(18-10)6-7-15-11-3-1-2-9(16-11)12(14)17/h1-5H,6-7H2,(H2,14,17)(H,15,16)
InChIKeyVPIKJMZCWWOYFS-UHFFFAOYSA-N
XLogP3.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595487
N-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypyridin-2-amine
CID 114140674
6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64596062
6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595488
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
CID 83205321
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydrazinylpyrimidin-4-amine
CID 106044018
6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
4-N-[2-(5-bromothiophen-2-yl)ethyl]pyrimidine-2,4,6-triamine
CID 114139836
6-(2-cyclopentylethylamino)pyridine-2-carbothioamide
CID 64588853
4-N-[2-(5-bromothiophen-2-yl)ethyl]-2-tert-butyl-6-N-methylpyrimidine-4,6-diamine
CID 106043263
6-(3-methylsulfonylpropylamino)pyridine-2-carbothioamide
CID 64587863

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide (CID 106036602) is 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide is NC(=S)c1cccc(NCCc2ccc(Br)s2)n1.
What is the InChIKey of 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide?
The InChIKey is VPIKJMZCWWOYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c13-10-5-4-8(18-10)6-7-15-11-3-1-2-9(16-11)12(14)17/h1-5H,6-7H2,(H2,14,17)(H,15,16).
What are the key properties of 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide?
6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide has a molecular weight of 342.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 106036602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).