[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate

C19H21N3OS — CID 143519784

IUPAC[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N/c1cc(Oc2cccc3c2CCCC3)ccn1
InChIInChI=1S/C19H21N3OS/c1-2-12-24-19(20)22-18-13-15(10-11-21-18)23-17-9-5-7-14-6-3-4-8-16(14)17/h2,5,7,9-13H,3-4,6,8H2,1H3,(H2,20,21,22)/b12-2+
InChIKeyAMNMZIMVSPZYFN-SWGQDTFXSA-N
MW339.46 g/mol
LogP4.97
Rot. Bonds4

About [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate

[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate (PubChem CID 143519784) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate
PubChem CID143519784
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N/c1cc(Oc2cccc3c2CCCC3)ccn1
InChIInChI=1S/C19H21N3OS/c1-2-12-24-19(20)22-18-13-15(10-11-21-18)23-17-9-5-7-14-6-3-4-8-16(14)17/h2,5,7,9-13H,3-4,6,8H2,1H3,(H2,20,21,22)/b12-2+
InChIKeyAMNMZIMVSPZYFN-SWGQDTFXSA-N
XLogP4.97
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
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 [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate?
The IUPAC name of [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate (CID 143519784) is [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate.
What is the SMILES notation for [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate?
The canonical SMILES for [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate is C/C=C/S/C(N)=N/c1cc(Oc2cccc3c2CCCC3)ccn1.
What is the InChIKey of [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate?
The InChIKey is AMNMZIMVSPZYFN-SWGQDTFXSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-2-12-24-19(20)22-18-13-15(10-11-21-18)23-17-9-5-7-14-6-3-4-8-16(14)17/h2,5,7,9-13H,3-4,6,8H2,1H3,(H2,20,21,22)/b12-2+.
What are the key properties of [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate?
[(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate has a molecular weight of 339.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] N'-[4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2-pyridinyl]carbamimidothioate is sourced from PubChem (CID 143519784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).