benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate

C15H15N3S2 — CID 3004127

IUPACbenzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate
SMILESCC(=NNC(=S)SCc1ccccc1)c1ccccn1
InChIInChI=1S/C15H15N3S2/c1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19)
InChIKeyGAPPGYVPJUGIHP-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.61
Rot. Bonds4

About benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate

benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate (PubChem CID 3004127) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate
PubChem CID3004127
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Namebenzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate
SMILESCC(=NNC(=S)SCc1ccccc1)c1ccccn1
InChIInChI=1S/C15H15N3S2/c1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19)
InChIKeyGAPPGYVPJUGIHP-UHFFFAOYSA-N
XLogP3.61
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate?
The IUPAC name of benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate (CID 3004127) is benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate.
What is the SMILES notation for benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate?
The canonical SMILES for benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate is CC(=NNC(=S)SCc1ccccc1)c1ccccn1.
What is the InChIKey of benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate?
The InChIKey is GAPPGYVPJUGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate?
benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate has a molecular weight of 301.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate is sourced from PubChem (CID 3004127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).