5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide

C9H14N2O2S3 — CID 18536798

IUPAC5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)C(C)C)c(SC)s1
InChIInChI=1S/C9H14N2O2S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H3,10,11)
InChIKeyAIGVJMZDTQIJIQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.94
Rot. Bonds4

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

5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide (PubChem CID 18536798) has the molecular formula C9H14N2O2S3 and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide
PubChem CID18536798
Molecular FormulaC9H14N2O2S3
Molecular Weight278.42 g/mol
Exact Mass278.02
IUPAC Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)C(C)C)c(SC)s1
InChIInChI=1S/C9H14N2O2S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H3,10,11)
InChIKeyAIGVJMZDTQIJIQ-UHFFFAOYSA-N
XLogP1.94
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.94
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-propan-2-ylsulfonylthiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide (CID 18536798) is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)C(C)C)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide?
The InChIKey is AIGVJMZDTQIJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H3,10,11).
What are the key properties of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide?
5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide has a molecular weight of 278.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 18536798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).