3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide

C13H20N6S — CID 123220170

IUPAC3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCSCC1
InChIInChI=1S/C13H20N6S/c1-2-3-10-8-13(18-17-10)16-11(14)9-12(15)19-4-6-20-7-5-19/h2-3,8,15H,4-7,9H2,1H3,(H3,14,16,17,18)/b3-2+,15-12+
InChIKeyMPTFDBUAWMVOJX-WOAIBIRPSA-N
MW292.41 g/mol
LogP1.85
Rot. Bonds4

About 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide (PubChem CID 123220170) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide.

Molecular Properties

Compound Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide
PubChem CID123220170
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCSCC1
InChIInChI=1S/C13H20N6S/c1-2-3-10-8-13(18-17-10)16-11(14)9-12(15)19-4-6-20-7-5-19/h2-3,8,15H,4-7,9H2,1H3,(H3,14,16,17,18)/b3-2+,15-12+
InChIKeyMPTFDBUAWMVOJX-WOAIBIRPSA-N
XLogP1.85
TPSA94.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide?
The IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide (CID 123220170) is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide.
What is the SMILES notation for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide?
The canonical SMILES for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCSCC1.
What is the InChIKey of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide?
The InChIKey is MPTFDBUAWMVOJX-WOAIBIRPSA-N. The full InChI is InChI=1S/C13H20N6S/c1-2-3-10-8-13(18-17-10)16-11(14)9-12(15)19-4-6-20-7-5-19/h2-3,8,15H,4-7,9H2,1H3,(H3,14,16,17,18)/b3-2+,15-12+.
What are the key properties of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide?
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide has a molecular weight of 292.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide is sourced from PubChem (CID 123220170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).