pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride

C14H16ClN3OS — CID 15945648

IUPACpyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride
SMILESCOc1ccc(/N=C(\N)SCc2ccccn2)cc1.Cl
InChIInChI=1S/C14H15N3OS.ClH/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12;/h2-9H,10H2,1H3,(H2,15,17);1H
InChIKeyUVLRKVNKPQGXDQ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.39
Rot. Bonds4

About pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride

pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride (PubChem CID 15945648) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namepyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride
PubChem CID15945648
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Namepyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride
SMILESCOc1ccc(/N=C(\N)SCc2ccccn2)cc1.Cl
InChIInChI=1S/C14H15N3OS.ClH/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12;/h2-9H,10H2,1H3,(H2,15,17);1H
InChIKeyUVLRKVNKPQGXDQ-UHFFFAOYSA-N
XLogP3.39
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride?
The IUPAC name of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride (CID 15945648) is pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride is COc1ccc(/N=C(\N)SCc2ccccn2)cc1.Cl.
What is the InChIKey of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride?
The InChIKey is UVLRKVNKPQGXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS.ClH/c1-18-13-7-5-11(6-8-13)17-14(15)19-10-12-4-2-3-9-16-12;/h2-9H,10H2,1H3,(H2,15,17);1H.
What are the key properties of pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride?
pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride has a molecular weight of 309.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 15945648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).