[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate

C16H16N4S — CID 89009824

IUPAC[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cnc2ccccc2c1C(=C)CCC#N
InChIInChI=1S/C16H16N4S/c1-11(5-4-8-17)15-12(10-21-16(18)19)9-20-14-7-3-2-6-13(14)15/h2-3,6-7,9H,1,4-5,10H2,(H3,18,19)
InChIKeyYPUQQQCQWGQWRC-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.68
Rot. Bonds5

About [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate

[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate (PubChem CID 89009824) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate
PubChem CID89009824
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cnc2ccccc2c1C(=C)CCC#N
InChIInChI=1S/C16H16N4S/c1-11(5-4-8-17)15-12(10-21-16(18)19)9-20-14-7-3-2-6-13(14)15/h2-3,6-7,9H,1,4-5,10H2,(H3,18,19)
InChIKeyYPUQQQCQWGQWRC-UHFFFAOYSA-N
XLogP3.68
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate?
The IUPAC name of [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate (CID 89009824) is [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate.
What is the SMILES notation for [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate?
The canonical SMILES for [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cnc2ccccc2c1C(=C)CCC#N.
What is the InChIKey of [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate?
The InChIKey is YPUQQQCQWGQWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11(5-4-8-17)15-12(10-21-16(18)19)9-20-14-7-3-2-6-13(14)15/h2-3,6-7,9H,1,4-5,10H2,(H3,18,19).
What are the key properties of [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate?
[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate has a molecular weight of 296.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate is sourced from PubChem (CID 89009824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).