4-hexylsulfanylbenzenecarboximidamide

C13H20N2S — CID 54310899

IUPAC4-hexylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCCCCC)cc1
InChIInChI=1S/C13H20N2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H3,14,15)
InChIKeySKUMTCPXAJQVEJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.64
Rot. Bonds7

About 4-hexylsulfanylbenzenecarboximidamide

4-hexylsulfanylbenzenecarboximidamide (PubChem CID 54310899) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-hexylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-hexylsulfanylbenzenecarboximidamide
PubChem CID54310899
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-hexylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCCCCC)cc1
InChIInChI=1S/C13H20N2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H3,14,15)
InChIKeySKUMTCPXAJQVEJ-UHFFFAOYSA-N
XLogP3.64
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-octoxybenzenecarboximidamide
CID 3302492
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-butoxybenzenecarboximidamide
CID 3015454
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-hexanoylbenzenecarboximidamide
CID 57228852
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
CID 114233745
2-(4-pentylsulfanylphenyl)guanidine
CID 3012598

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanylbenzenecarboximidamide?
The IUPAC name of 4-hexylsulfanylbenzenecarboximidamide (CID 54310899) is 4-hexylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-hexylsulfanylbenzenecarboximidamide?
The canonical SMILES for 4-hexylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCCCCC)cc1.
What is the InChIKey of 4-hexylsulfanylbenzenecarboximidamide?
The InChIKey is SKUMTCPXAJQVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H3,14,15).
What are the key properties of 4-hexylsulfanylbenzenecarboximidamide?
4-hexylsulfanylbenzenecarboximidamide has a molecular weight of 236.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 54310899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).