4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid

C17H19ClN2O3S — CID 134109979

IUPAC4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid
SMILESC=CC/N=C(\N)c1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H11ClN2.C7H8O3S/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1,7H2,(H2,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyJRHSBQZHQDEJET-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid

4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid (PubChem CID 134109979) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid
PubChem CID134109979
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid
SMILESC=CC/N=C(\N)c1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H11ClN2.C7H8O3S/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1,7H2,(H2,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyJRHSBQZHQDEJET-UHFFFAOYSA-N
XLogP3.47
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid
CID 71419576
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
CID 134983822
4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid
CID 134117835
4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
CID 6713455
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
4-methylbenzenesulfonic acid
CID 157221593
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The IUPAC name of 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid (CID 134109979) is 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid is C=CC/N=C(\N)c1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The InChIKey is JRHSBQZHQDEJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2.C7H8O3S/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1,7H2,(H2,12,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid has a molecular weight of 366.87 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 134109979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).