2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine

C12H7N5S2 — CID 175491628

IUPAC2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine
SMILESNc1cccnc1-c1nccc(N=C=S)c1N=C=S
InChIInChI=1S/C12H7N5S2/c13-8-2-1-4-14-10(8)12-11(17-7-19)9(16-6-18)3-5-15-12/h1-5H,13H2
InChIKeyNVBQIJAARJNPMW-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.19
Rot. Bonds3

About 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine

2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine (PubChem CID 175491628) has the molecular formula C12H7N5S2 and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine.

Molecular Properties

Compound Name2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine
PubChem CID175491628
Molecular FormulaC12H7N5S2
Molecular Weight285.36 g/mol
Exact Mass285.01
IUPAC Name2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine
SMILESNc1cccnc1-c1nccc(N=C=S)c1N=C=S
InChIInChI=1S/C12H7N5S2/c13-8-2-1-4-14-10(8)12-11(17-7-19)9(16-6-18)3-5-15-12/h1-5H,13H2
InChIKeyNVBQIJAARJNPMW-UHFFFAOYSA-N
XLogP3.19
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-isothiocyanatopyridine
CID 89239471
2-(3-pyridin-2-yl-2-pyridinyl)pyridin-3-amine
CID 67060209
2-(furan-3-yl)pyridin-3-amine
CID 67131467
2-(2H-tetrazol-5-yl)pyridin-3-amine
CID 130862951
3-isocyanato-2-isothiocyanatopyridine
CID 154120420
2-(1,2-thiazol-5-yl)pyridin-3-amine
CID 131151005
2-(1,2,4-thiadiazol-5-yl)pyridin-3-amine
CID 150465299
3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
CID 21487099
4-isothiocyanato-8-methylsulfanylquinoline
CID 135004494
2-isothiocyanato-3-methoxypyridine
CID 119088384
3-(3-amino-2-pyridinyl)-2-fluorobenzonitrile
CID 175711323
2-(1,2-dihydroacenaphthylen-5-yl)pyridin-3-amine
CID 114939428

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine?
The IUPAC name of 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine (CID 175491628) is 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine.
What is the SMILES notation for 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine?
The canonical SMILES for 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine is Nc1cccnc1-c1nccc(N=C=S)c1N=C=S.
What is the InChIKey of 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine?
The InChIKey is NVBQIJAARJNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S2/c13-8-2-1-4-14-10(8)12-11(17-7-19)9(16-6-18)3-5-15-12/h1-5H,13H2.
What are the key properties of 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine?
2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine has a molecular weight of 285.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diisothiocyanato-2-pyridinyl)pyridin-3-amine is sourced from PubChem (CID 175491628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).