N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide

C14H20N4S — CID 5494319

IUPACN-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCCCC1)c1ccccn1
InChIInChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)/b16-12+
InChIKeyLYIUREYWAKPINL-FOWTUZBSSA-N
MW276.41 g/mol
LogP2.56
Rot. Bonds2

About N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide

N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide (PubChem CID 5494319) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide
PubChem CID5494319
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCCCC1)c1ccccn1
InChIInChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)/b16-12+
InChIKeyLYIUREYWAKPINL-FOWTUZBSSA-N
XLogP2.56
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide?
The IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide (CID 5494319) is N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide?
The canonical SMILES for N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide is C/C(=N\NC(=S)N1CCCCCC1)c1ccccn1.
What is the InChIKey of N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide?
The InChIKey is LYIUREYWAKPINL-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)/b16-12+.
What are the key properties of N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide?
N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide has a molecular weight of 276.41 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-pyridin-2-ylethylideneamino]azepane-1-carbothioamide is sourced from PubChem (CID 5494319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).