pyridin-3-ylmethylcarbamodithioic acid;hydrochloride

C7H9ClN2S2 — CID 89413120

IUPACpyridin-3-ylmethylcarbamodithioic acid;hydrochloride
SMILESCl.S=C(S)NCc1cccnc1
InChIInChI=1S/C7H8N2S2.ClH/c10-7(11)9-5-6-2-1-3-8-4-6;/h1-4H,5H2,(H2,9,10,11);1H
InChIKeyOGZJHDVKQOEMQO-UHFFFAOYSA-N
MW220.75 g/mol
LogP1.81
Rot. Bonds2

About pyridin-3-ylmethylcarbamodithioic acid;hydrochloride

pyridin-3-ylmethylcarbamodithioic acid;hydrochloride (PubChem CID 89413120) has the molecular formula C7H9ClN2S2 and a molecular weight of 220.75 g/mol. Its IUPAC name is pyridin-3-ylmethylcarbamodithioic acid;hydrochloride.

Molecular Properties

Compound Namepyridin-3-ylmethylcarbamodithioic acid;hydrochloride
PubChem CID89413120
Molecular FormulaC7H9ClN2S2
Molecular Weight220.75 g/mol
Exact Mass219.99
IUPAC Namepyridin-3-ylmethylcarbamodithioic acid;hydrochloride
SMILESCl.S=C(S)NCc1cccnc1
InChIInChI=1S/C7H8N2S2.ClH/c10-7(11)9-5-6-2-1-3-8-4-6;/h1-4H,5H2,(H2,9,10,11);1H
InChIKeyOGZJHDVKQOEMQO-UHFFFAOYSA-N
XLogP1.81
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.75
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
(pyridin-3-ylmethylamino)thiourea;hydrochloride
CID 21152363
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethylcarbamodithioic acid;hydrochloride?
The IUPAC name of pyridin-3-ylmethylcarbamodithioic acid;hydrochloride (CID 89413120) is pyridin-3-ylmethylcarbamodithioic acid;hydrochloride.
What is the SMILES notation for pyridin-3-ylmethylcarbamodithioic acid;hydrochloride?
The canonical SMILES for pyridin-3-ylmethylcarbamodithioic acid;hydrochloride is Cl.S=C(S)NCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethylcarbamodithioic acid;hydrochloride?
The InChIKey is OGZJHDVKQOEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2.ClH/c10-7(11)9-5-6-2-1-3-8-4-6;/h1-4H,5H2,(H2,9,10,11);1H.
What are the key properties of pyridin-3-ylmethylcarbamodithioic acid;hydrochloride?
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride has a molecular weight of 220.75 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethylcarbamodithioic acid;hydrochloride is sourced from PubChem (CID 89413120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).