pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride

C7H11Cl2N3S — CID 158425957

IUPACpyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
SMILESC/N=C(\N)Sc1cccnc1.Cl.Cl
InChIInChI=1S/C7H9N3S.2ClH/c1-9-7(8)11-6-3-2-4-10-5-6;;/h2-5H,1H3,(H2,8,9);2*1H
InChIKeyHBAYUAKRUGJQLM-UHFFFAOYSA-N
MW240.16 g/mol
LogP1.96
Rot. Bonds1

About pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride

pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride (PubChem CID 158425957) has the molecular formula C7H11Cl2N3S and a molecular weight of 240.16 g/mol. Its IUPAC name is pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride.

Molecular Properties

Compound Namepyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
PubChem CID158425957
Molecular FormulaC7H11Cl2N3S
Molecular Weight240.16 g/mol
Exact Mass239.01
IUPAC Namepyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
SMILESC/N=C(\N)Sc1cccnc1.Cl.Cl
InChIInChI=1S/C7H9N3S.2ClH/c1-9-7(8)11-6-3-2-4-10-5-6;;/h2-5H,1H3,(H2,8,9);2*1H
InChIKeyHBAYUAKRUGJQLM-UHFFFAOYSA-N
XLogP1.96
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-pyridin-3-yl propanethioate
CID 56621142
S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
CID 19871285
1,1-bis(methylsulfanyl)-N-pyridin-3-ylsulfanylmethanimine
CID 169235462
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
bis(N-methylpyridine-3-carboximidoyl chloride);dihydroiodide
CID 173104208
3-(azetidin-1-ylsulfanyl)pyridine;ethane
CID 171795353
N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
CID 145179750
methyl N,N'-dimethyl-N-pyridin-3-ylcarbamimidothioate
CID 45116234
N-pyridin-3-ylsulfanylpropan-2-amine
CID 145049132
methyl N'-[(Z)-pyridin-3-ylmethylideneamino]carbamimidothioate
CID 6850946
N'-(4-methylsulfanylphenyl)pyridine-3-carboximidamide
CID 59700958
[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
CID 15170606

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride?
The IUPAC name of pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride (CID 158425957) is pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride.
What is the SMILES notation for pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride?
The canonical SMILES for pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride is C/N=C(\N)Sc1cccnc1.Cl.Cl.
What is the InChIKey of pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride?
The InChIKey is HBAYUAKRUGJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S.2ClH/c1-9-7(8)11-6-3-2-4-10-5-6;;/h2-5H,1H3,(H2,8,9);2*1H.
What are the key properties of pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride?
pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride has a molecular weight of 240.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride is sourced from PubChem (CID 158425957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).