6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine

C22H27ClN4O2S — CID 18699052

IUPAC6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC)c(Sc3ccccc3N)c(Cl)c(OCCCC)c21
InChIInChI=1S/C22H27ClN4O2S/c1-3-5-11-28-18-15-16(22(26)27-21(15)25)19(29-12-6-4-2)20(17(18)23)30-14-10-8-7-9-13(14)24/h7-10H,3-6,11-12,24H2,1-2H3,(H3,25,26,27)
InChIKeyNXXOWFMSHGYFSH-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.48
Rot. Bonds10

About 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine

6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine (PubChem CID 18699052) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine
PubChem CID18699052
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC)c(Sc3ccccc3N)c(Cl)c(OCCCC)c21
InChIInChI=1S/C22H27ClN4O2S/c1-3-5-11-28-18-15-16(22(26)27-21(15)25)19(29-12-6-4-2)20(17(18)23)30-14-10-8-7-9-13(14)24/h7-10H,3-6,11-12,24H2,1-2H3,(H3,25,26,27)
InChIKeyNXXOWFMSHGYFSH-UHFFFAOYSA-N
XLogP5.48
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine (CID 18699052) is 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCC)c(Sc3ccccc3N)c(Cl)c(OCCCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine?
The InChIKey is NXXOWFMSHGYFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-3-5-11-28-18-15-16(22(26)27-21(15)25)19(29-12-6-4-2)20(17(18)23)30-14-10-8-7-9-13(14)24/h7-10H,3-6,11-12,24H2,1-2H3,(H3,25,26,27).
What are the key properties of 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine has a molecular weight of 447.00 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).