5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide

C16H14N2O2S3 — CID 21057157

IUPAC5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1
InChIInChI=1S/C16H14N2O2S3/c1-21-16-14(9-13(22-16)15(17)18)23(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H3,17,18)
InChIKeyKKCNWLZCSPGJEJ-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.74
Rot. Bonds4

About 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide

5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide (PubChem CID 21057157) has the molecular formula C16H14N2O2S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide
PubChem CID21057157
Molecular FormulaC16H14N2O2S3
Molecular Weight362.50 g/mol
Exact Mass362.02
IUPAC Name5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1
InChIInChI=1S/C16H14N2O2S3/c1-21-16-14(9-13(22-16)15(17)18)23(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H3,17,18)
InChIKeyKKCNWLZCSPGJEJ-UHFFFAOYSA-N
XLogP3.74
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide (CID 21057157) is 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide?
The InChIKey is KKCNWLZCSPGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S3/c1-21-16-14(9-13(22-16)15(17)18)23(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H3,17,18).
What are the key properties of 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide?
5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide has a molecular weight of 362.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-naphthalen-2-ylsulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 21057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).