2-benzylsulfanyl-4-chlorobenzenecarboximidamide

C14H13ClN2S — CID 63092184

IUPAC2-benzylsulfanyl-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C14H13ClN2S/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17)
InChIKeyHGIAFCYGHTXXHQ-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.92
Rot. Bonds4

About 2-benzylsulfanyl-4-chlorobenzenecarboximidamide

2-benzylsulfanyl-4-chlorobenzenecarboximidamide (PubChem CID 63092184) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name2-benzylsulfanyl-4-chlorobenzenecarboximidamide
PubChem CID63092184
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-benzylsulfanyl-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C14H13ClN2S/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17)
InChIKeyHGIAFCYGHTXXHQ-UHFFFAOYSA-N
XLogP3.92
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.92
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-benzylsulfanyl-4-chlorobenzenecarboximidamide?
The IUPAC name of 2-benzylsulfanyl-4-chlorobenzenecarboximidamide (CID 63092184) is 2-benzylsulfanyl-4-chlorobenzenecarboximidamide.
What is the SMILES notation for 2-benzylsulfanyl-4-chlorobenzenecarboximidamide?
The canonical SMILES for 2-benzylsulfanyl-4-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-chlorobenzenecarboximidamide?
The InChIKey is HGIAFCYGHTXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17).
What are the key properties of 2-benzylsulfanyl-4-chlorobenzenecarboximidamide?
2-benzylsulfanyl-4-chlorobenzenecarboximidamide has a molecular weight of 276.79 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-chlorobenzenecarboximidamide is sourced from PubChem (CID 63092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).