4-chloro-2-ethylsulfanylbenzenecarboximidamide

C9H11ClN2S — CID 63093546

IUPAC4-chloro-2-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC
InChIInChI=1S/C9H11ClN2S/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H3,11,12)
InChIKeyNFULSMGRINVWFO-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-2-ethylsulfanylbenzenecarboximidamide

4-chloro-2-ethylsulfanylbenzenecarboximidamide (PubChem CID 63093546) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 4-chloro-2-ethylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-ethylsulfanylbenzenecarboximidamide
PubChem CID63093546
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name4-chloro-2-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC
InChIInChI=1S/C9H11ClN2S/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H3,11,12)
InChIKeyNFULSMGRINVWFO-UHFFFAOYSA-N
XLogP2.74
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.74
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 4-chloro-2-ethylsulfanylbenzenecarboximidamide?
The IUPAC name of 4-chloro-2-ethylsulfanylbenzenecarboximidamide (CID 63093546) is 4-chloro-2-ethylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-ethylsulfanylbenzenecarboximidamide?
The canonical SMILES for 4-chloro-2-ethylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SCC.
What is the InChIKey of 4-chloro-2-ethylsulfanylbenzenecarboximidamide?
The InChIKey is NFULSMGRINVWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H3,11,12).
What are the key properties of 4-chloro-2-ethylsulfanylbenzenecarboximidamide?
4-chloro-2-ethylsulfanylbenzenecarboximidamide has a molecular weight of 214.72 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 63093546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).