4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide

C14H16N4S2 — CID 18537123

IUPAC4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide
SMILES[H]/N=C(\N)c1cc(/C(N)=N/Cc2ccccc2)c(SC)s1
InChIInChI=1S/C14H16N4S2/c1-19-14-10(7-11(20-14)12(15)16)13(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H2,17,18)
InChIKeyWRJPIMZEUNNODH-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.66
Rot. Bonds5

About 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide

4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide (PubChem CID 18537123) has the molecular formula C14H16N4S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide.

Molecular Properties

Compound Name4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide
PubChem CID18537123
Molecular FormulaC14H16N4S2
Molecular Weight304.44 g/mol
Exact Mass304.08
IUPAC Name4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide
SMILES[H]/N=C(\N)c1cc(/C(N)=N/Cc2ccccc2)c(SC)s1
InChIInChI=1S/C14H16N4S2/c1-19-14-10(7-11(20-14)12(15)16)13(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H2,17,18)
InChIKeyWRJPIMZEUNNODH-UHFFFAOYSA-N
XLogP2.66
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.66
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 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide?
The IUPAC name of 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide (CID 18537123) is 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide.
What is the SMILES notation for 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide?
The canonical SMILES for 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide is [H]/N=C(\N)c1cc(/C(N)=N/Cc2ccccc2)c(SC)s1.
What is the InChIKey of 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide?
The InChIKey is WRJPIMZEUNNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S2/c1-19-14-10(7-11(20-14)12(15)16)13(17)18-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,15,16)(H2,17,18).
What are the key properties of 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide?
4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide has a molecular weight of 304.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide is sourced from PubChem (CID 18537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).