2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide

C11H15ClN2S — CID 63093545

IUPAC2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SC(C)CC
InChIInChI=1S/C11H15ClN2S/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h4-7H,3H2,1-2H3,(H3,13,14)
InChIKeyDGKJGDFLJWINAB-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.51
Rot. Bonds4

About 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide

2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide (PubChem CID 63093545) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide
PubChem CID63093545
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SC(C)CC
InChIInChI=1S/C11H15ClN2S/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h4-7H,3H2,1-2H3,(H3,13,14)
InChIKeyDGKJGDFLJWINAB-UHFFFAOYSA-N
XLogP3.51
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide?
The IUPAC name of 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide (CID 63093545) is 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SC(C)CC.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide?
The InChIKey is DGKJGDFLJWINAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-3-7(2)15-10-6-8(12)4-5-9(10)11(13)14/h4-7H,3H2,1-2H3,(H3,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide?
2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide has a molecular weight of 242.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-chlorobenzenecarboximidamide is sourced from PubChem (CID 63093545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).