N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide

C12H17N5OS — CID 155523343

IUPACN-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
SMILESCc1cccc(/C(N)=N/NC(=S)N2CCOCC2)n1
InChIInChI=1S/C12H17N5OS/c1-9-3-2-4-10(14-9)11(13)15-16-12(19)17-5-7-18-8-6-17/h2-4H,5-8H2,1H3,(H2,13,15)(H,16,19)
InChIKeyMIKKTGFWOIITGV-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.22
Rot. Bonds2

About N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide

N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 155523343) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID155523343
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
SMILESCc1cccc(/C(N)=N/NC(=S)N2CCOCC2)n1
InChIInChI=1S/C12H17N5OS/c1-9-3-2-4-10(14-9)11(13)15-16-12(19)17-5-7-18-8-6-17/h2-4H,5-8H2,1H3,(H2,13,15)(H,16,19)
InChIKeyMIKKTGFWOIITGV-UHFFFAOYSA-N
XLogP0.22
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide (CID 155523343) is N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide is Cc1cccc(/C(N)=N/NC(=S)N2CCOCC2)n1.
What is the InChIKey of N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is MIKKTGFWOIITGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-9-3-2-4-10(14-9)11(13)15-16-12(19)17-5-7-18-8-6-17/h2-4H,5-8H2,1H3,(H2,13,15)(H,16,19).
What are the key properties of N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 279.37 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(6-methyl-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 155523343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).