4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride

C19H26Cl2N4S2 — CID 21144776

IUPAC4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(SCCCCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4S2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;;/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H
InChIKeyPMGLBDTYUMESRR-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.15
Rot. Bonds10

About 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride

4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride (PubChem CID 21144776) has the molecular formula C19H26Cl2N4S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
PubChem CID21144776
Molecular FormulaC19H26Cl2N4S2
Molecular Weight445.49 g/mol
Exact Mass444.10
IUPAC Name4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(SCCCCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4S2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;;/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H
InChIKeyPMGLBDTYUMESRR-UHFFFAOYSA-N
XLogP5.15
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[5-(4-Carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride
CID 90664663
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 145980465
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
CID 90680842
4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide
CID 432296
4-Methylsulfanyl-benzamidine
CID 4571097
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
CID 58767909
[(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate
CID 143118210
4-[[3-[(4-Carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide
CID 156696655
4-[[3-[(4-Carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide
CID 157101922
4-[[3-[(4-Carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 161064503
Benzenecarboximidamide,4'-[1,5-pentanediylbis(thio)]bis-, dihydrochloride
CID 24198842
3-Fluoro-4-(phenylsulfanylmethyl)benzenecarboximidamide
CID 28404144

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride (CID 21144776) is 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(SCCCCCSc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is PMGLBDTYUMESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;;/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H.
What are the key properties of 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride?
4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 445.49 g/mol, XLogP of 5.15, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 21144776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).