N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide

C19H24N6OS — CID 10452621

IUPACN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide
SMILESN/C(=N/NC(=S)N1CCCCCC1)c1cncc(OCc2ccccc2)n1
InChIInChI=1S/C19H24N6OS/c20-18(23-24-19(27)25-10-6-1-2-7-11-25)16-12-21-13-17(22-16)26-14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H2,20,23)(H,24,27)
InChIKeyGITZZISYUNTCOA-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.43
Rot. Bonds5

About N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide

N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide (PubChem CID 10452621) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide
PubChem CID10452621
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC NameN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide
SMILESN/C(=N/NC(=S)N1CCCCCC1)c1cncc(OCc2ccccc2)n1
InChIInChI=1S/C19H24N6OS/c20-18(23-24-19(27)25-10-6-1-2-7-11-25)16-12-21-13-17(22-16)26-14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H2,20,23)(H,24,27)
InChIKeyGITZZISYUNTCOA-UHFFFAOYSA-N
XLogP2.43
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide?
The IUPAC name of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide (CID 10452621) is N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide?
The canonical SMILES for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide is N/C(=N/NC(=S)N1CCCCCC1)c1cncc(OCc2ccccc2)n1.
What is the InChIKey of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide?
The InChIKey is GITZZISYUNTCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c20-18(23-24-19(27)25-10-6-1-2-7-11-25)16-12-21-13-17(22-16)26-14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H2,20,23)(H,24,27).
What are the key properties of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide?
N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide has a molecular weight of 384.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide is sourced from PubChem (CID 10452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).