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

C28H39ClN4O2S — CID 18699069

IUPAC6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(Cl)c(OCCCCC(C)C)c21
InChIInChI=1S/C28H39ClN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33)
InChIKeyRHSYYRWJDQCJAB-UHFFFAOYSA-N
MW531.17 g/mol
LogP7.53
Rot. Bonds14

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

6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine (PubChem CID 18699069) has the molecular formula C28H39ClN4O2S and a molecular weight of 531.17 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
PubChem CID18699069
Molecular FormulaC28H39ClN4O2S
Molecular Weight531.17 g/mol
Exact Mass530.25
IUPAC Name6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(Cl)c(OCCCCC(C)C)c21
InChIInChI=1S/C28H39ClN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33)
InChIKeyRHSYYRWJDQCJAB-UHFFFAOYSA-N
XLogP7.53
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.17
LogP ≤ 57.53
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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Related Compounds

6-(2-aminophenyl)sulfanyl-5-chloro-4,7-diheptoxy-3-iminoisoindol-1-amine
CID 18699130
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
CID 18699115
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine
CID 18699140
6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
CID 18699099
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
CID 139694396
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium
CID 7211016
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine (CID 18699069) is 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(Cl)c(OCCCCC(C)C)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The InChIKey is RHSYYRWJDQCJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine has a molecular weight of 531.17 g/mol, XLogP of 7.53, 14 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-bis(5-methylhexoxy)isoindol-1-amine is sourced from PubChem (CID 18699069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).