6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline

C25H24N4OS — CID 144874544

IUPAC6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline
SMILESCCN1C(=O)c2cccc3c(SNc4ccc(N)cc4)ccc1c23.Nc1ccccc1
InChIInChI=1S/C19H17N3OS.C6H7N/c1-2-22-16-10-11-17(24-21-13-8-6-12(20)7-9-13)14-4-3-5-15(18(14)16)19(22)23;7-6-4-2-1-3-5-6/h3-11,21H,2,20H2,1H3;1-5H,7H2
InChIKeyITQGPJNTEQZXMU-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.79
Rot. Bonds4

About 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline

6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline (PubChem CID 144874544) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline.

Molecular Properties

Compound Name6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline
PubChem CID144874544
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline
SMILESCCN1C(=O)c2cccc3c(SNc4ccc(N)cc4)ccc1c23.Nc1ccccc1
InChIInChI=1S/C19H17N3OS.C6H7N/c1-2-22-16-10-11-17(24-21-13-8-6-12(20)7-9-13)14-4-3-5-15(18(14)16)19(22)23;7-6-4-2-1-3-5-6/h3-11,21H,2,20H2,1H3;1-5H,7H2
InChIKeyITQGPJNTEQZXMU-UHFFFAOYSA-N
XLogP5.79
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline?
The IUPAC name of 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline (CID 144874544) is 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline.
What is the SMILES notation for 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline?
The canonical SMILES for 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline is CCN1C(=O)c2cccc3c(SNc4ccc(N)cc4)ccc1c23.Nc1ccccc1.
What is the InChIKey of 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline?
The InChIKey is ITQGPJNTEQZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS.C6H7N/c1-2-22-16-10-11-17(24-21-13-8-6-12(20)7-9-13)14-4-3-5-15(18(14)16)19(22)23;7-6-4-2-1-3-5-6/h3-11,21H,2,20H2,1H3;1-5H,7H2.
What are the key properties of 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline?
6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline has a molecular weight of 428.56 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminoanilino)sulfanyl-1-ethylbenzo[cd]indol-2-one;aniline is sourced from PubChem (CID 144874544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).