N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide

C10H13ClN6OS — CID 3856178

IUPACN-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESNC(=NNC(=S)N1CCOCC1)c1cncc(Cl)n1
InChIInChI=1S/C10H13ClN6OS/c11-8-6-13-5-7(14-8)9(12)15-16-10(19)17-1-3-18-4-2-17/h5-6H,1-4H2,(H2,12,15)(H,16,19)
InChIKeyZEJPZVCDFYFHLO-UHFFFAOYSA-N
MW300.77 g/mol
LogP-0.04
Rot. Bonds2

About N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide

N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 3856178) has the molecular formula C10H13ClN6OS and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID3856178
Molecular FormulaC10H13ClN6OS
Molecular Weight300.77 g/mol
Exact Mass300.06
IUPAC NameN-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESNC(=NNC(=S)N1CCOCC1)c1cncc(Cl)n1
InChIInChI=1S/C10H13ClN6OS/c11-8-6-13-5-7(14-8)9(12)15-16-10(19)17-1-3-18-4-2-17/h5-6H,1-4H2,(H2,12,15)(H,16,19)
InChIKeyZEJPZVCDFYFHLO-UHFFFAOYSA-N
XLogP-0.04
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 5-0.04
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-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (CID 3856178) is N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is NC(=NNC(=S)N1CCOCC1)c1cncc(Cl)n1.
What is the InChIKey of N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is ZEJPZVCDFYFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6OS/c11-8-6-13-5-7(14-8)9(12)15-16-10(19)17-1-3-18-4-2-17/h5-6H,1-4H2,(H2,12,15)(H,16,19).
What are the key properties of N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 300.77 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino-(6-chloropyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 3856178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).