2-pyridin-3-ylethyl N'-aminocarbamimidothioate

C8H12N4S — CID 77061113

IUPAC2-pyridin-3-ylethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCc1cccnc1
InChIInChI=1S/C8H12N4S/c9-8(12-10)13-5-3-7-2-1-4-11-6-7/h1-2,4,6H,3,5,10H2,(H2,9,12)
InChIKeyNXQMJCCTTQHGMG-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.55
Rot. Bonds3

About 2-pyridin-3-ylethyl N'-aminocarbamimidothioate

2-pyridin-3-ylethyl N'-aminocarbamimidothioate (PubChem CID 77061113) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl N'-aminocarbamimidothioate
PubChem CID77061113
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name2-pyridin-3-ylethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCc1cccnc1
InChIInChI=1S/C8H12N4S/c9-8(12-10)13-5-3-7-2-1-4-11-6-7/h1-2,4,6H,3,5,10H2,(H2,9,12)
InChIKeyNXQMJCCTTQHGMG-UHFFFAOYSA-N
XLogP0.55
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
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[4-(2-pyridin-3-ylethyl)phenyl]methanol
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3-(pyridin-3-ylmethyl)pyridine
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8-pyridin-3-yloctan-1-ol
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1-amino-4-pyridin-3-ylbutan-2-one
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CID 170845022
CID 170845022
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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-pyridin-3-ylethyl N'-aminocarbamimidothioate (CID 77061113) is 2-pyridin-3-ylethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-pyridin-3-ylethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-pyridin-3-ylethyl N'-aminocarbamimidothioate is NN=C(N)SCCc1cccnc1.
What is the InChIKey of 2-pyridin-3-ylethyl N'-aminocarbamimidothioate?
The InChIKey is NXQMJCCTTQHGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c9-8(12-10)13-5-3-7-2-1-4-11-6-7/h1-2,4,6H,3,5,10H2,(H2,9,12).
What are the key properties of 2-pyridin-3-ylethyl N'-aminocarbamimidothioate?
2-pyridin-3-ylethyl N'-aminocarbamimidothioate has a molecular weight of 196.28 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77061113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).