N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide

C17H25N7O3S — CID 11517064

IUPACN-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C17H25N7O3S/c18-15(21-22-16(28)24-5-7-25-8-6-24)13-11-19-12-14(20-13)23-3-1-17(2-4-23)26-9-10-27-17/h11-12H,1-10H2,(H2,18,21)(H,22,28)
InChIKeyXNGQODATQQIHEQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP-0.35
Rot. Bonds3

About N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide

N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide (PubChem CID 11517064) has the molecular formula C17H25N7O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide
PubChem CID11517064
Molecular FormulaC17H25N7O3S
Molecular Weight407.50 g/mol
Exact Mass407.17
IUPAC NameN-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C17H25N7O3S/c18-15(21-22-16(28)24-5-7-25-8-6-24)13-11-19-12-14(20-13)23-3-1-17(2-4-23)26-9-10-27-17/h11-12H,1-10H2,(H2,18,21)(H,22,28)
InChIKeyXNGQODATQQIHEQ-UHFFFAOYSA-N
XLogP-0.35
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide (CID 11517064) is N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide is N/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is XNGQODATQQIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3S/c18-15(21-22-16(28)24-5-7-25-8-6-24)13-11-19-12-14(20-13)23-3-1-17(2-4-23)26-9-10-27-17/h11-12H,1-10H2,(H2,18,21)(H,22,28).
What are the key properties of N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide?
N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 407.50 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 11517064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).