N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide

C12H19N5S — CID 136723166

IUPACN-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide
SMILESCc1cc(/C=N\NC(=S)N2CCCCCC2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-10-8-11(15-14-10)9-13-16-12(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3,(H,14,15)(H,16,18)/b13-9-
InChIKeyRNVOHGHUOSMXNY-LCYFTJDESA-N
MW265.39 g/mol
LogP1.80
Rot. Bonds2

About N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide

N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide (PubChem CID 136723166) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide
PubChem CID136723166
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC NameN-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide
SMILESCc1cc(/C=N\NC(=S)N2CCCCCC2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-10-8-11(15-14-10)9-13-16-12(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3,(H,14,15)(H,16,18)/b13-9-
InChIKeyRNVOHGHUOSMXNY-LCYFTJDESA-N
XLogP1.80
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide?
The IUPAC name of N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide (CID 136723166) is N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide?
The canonical SMILES for N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide is Cc1cc(/C=N\NC(=S)N2CCCCCC2)n[nH]1.
What is the InChIKey of N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide?
The InChIKey is RNVOHGHUOSMXNY-LCYFTJDESA-N. The full InChI is InChI=1S/C12H19N5S/c1-10-8-11(15-14-10)9-13-16-12(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3,(H,14,15)(H,16,18)/b13-9-.
What are the key properties of N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide?
N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide has a molecular weight of 265.39 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide is sourced from PubChem (CID 136723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).