4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane

C22H33BrN6S — CID 145005033

IUPAC4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane
SMILESCC.CC.N/C(=N\CCS)c1ccc(N)cc1.Nc1ncc2ccc(Br)cc2c1N
InChIInChI=1S/C9H8BrN3.C9H13N3S.2C2H6/c10-6-2-1-5-4-13-9(12)8(11)7(5)3-6;10-8-3-1-7(2-4-8)9(11)12-5-6-13;2*1-2/h1-4H,11H2,(H2,12,13);1-4,13H,5-6,10H2,(H2,11,12);2*1-2H3
InChIKeyRLYSRGGHIWPZFD-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.12
Rot. Bonds3

About 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane

4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane (PubChem CID 145005033) has the molecular formula C22H33BrN6S and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane.

Molecular Properties

Compound Name4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane
PubChem CID145005033
Molecular FormulaC22H33BrN6S
Molecular Weight493.52 g/mol
Exact Mass492.17
IUPAC Name4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane
SMILESCC.CC.N/C(=N\CCS)c1ccc(N)cc1.Nc1ncc2ccc(Br)cc2c1N
InChIInChI=1S/C9H8BrN3.C9H13N3S.2C2H6/c10-6-2-1-5-4-13-9(12)8(11)7(5)3-6;10-8-3-1-7(2-4-8)9(11)12-5-6-13;2*1-2/h1-4H,11H2,(H2,12,13);1-4,13H,5-6,10H2,(H2,11,12);2*1-2H3
InChIKeyRLYSRGGHIWPZFD-UHFFFAOYSA-N
XLogP5.12
TPSA129.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
CID 118687505
4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
6-bromophenanthren-3-amine
CID 163359562
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
6-bromo-4-[[4-[2-(dimethylamino)ethoxy]phenyl]diazenyl]isoquinolin-3-amine
CID 118687531
3-bromo-N'-propylbenzenecarboximidamide
CID 62049964
4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
CID 158391443
6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine
CID 168926629
4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
CID 162249552
6-bromoisoquinoline-1,4-diamine
CID 84700564
2-[2-(6-bromonaphthalen-2-yl)oxyethyl]guanidine
CID 110917511
7-bromo-1-chlorophthalazine
CID 53408466

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane?
The IUPAC name of 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane (CID 145005033) is 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane.
What is the SMILES notation for 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane?
The canonical SMILES for 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane is CC.CC.N/C(=N\CCS)c1ccc(N)cc1.Nc1ncc2ccc(Br)cc2c1N.
What is the InChIKey of 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane?
The InChIKey is RLYSRGGHIWPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3.C9H13N3S.2C2H6/c10-6-2-1-5-4-13-9(12)8(11)7(5)3-6;10-8-3-1-7(2-4-8)9(11)12-5-6-13;2*1-2/h1-4H,11H2,(H2,12,13);1-4,13H,5-6,10H2,(H2,11,12);2*1-2H3.
What are the key properties of 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane?
4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane has a molecular weight of 493.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane is sourced from PubChem (CID 145005033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).