6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine

C16H15ClN4O2S — CID 18699140

IUPAC6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OC)c(Sc3ccccc3N)c(Cl)c(OC)c21
InChIInChI=1S/C16H15ClN4O2S/c1-22-12-9-10(16(20)21-15(9)19)13(23-2)14(11(12)17)24-8-6-4-3-5-7(8)18/h3-6H,18H2,1-2H3,(H3,19,20,21)
InChIKeyAWCYGPNWAMHKBM-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.13
Rot. Bonds4

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

6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine (PubChem CID 18699140) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine
PubChem CID18699140
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OC)c(Sc3ccccc3N)c(Cl)c(OC)c21
InChIInChI=1S/C16H15ClN4O2S/c1-22-12-9-10(16(20)21-15(9)19)13(23-2)14(11(12)17)24-8-6-4-3-5-7(8)18/h3-6H,18H2,1-2H3,(H3,19,20,21)
InChIKeyAWCYGPNWAMHKBM-UHFFFAOYSA-N
XLogP3.13
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine (CID 18699140) is 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OC)c(Sc3ccccc3N)c(Cl)c(OC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine?
The InChIKey is AWCYGPNWAMHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-22-12-9-10(16(20)21-15(9)19)13(23-2)14(11(12)17)24-8-6-4-3-5-7(8)18/h3-6H,18H2,1-2H3,(H3,19,20,21).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine has a molecular weight of 362.84 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine is sourced from PubChem (CID 18699140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).