4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one

C21H17N3OS — CID 145469109

IUPAC4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one
SMILESC=C1c2ccccc2C(=O)c2c(Nc3cccc(N)c3)cc(S)c(N)c21
InChIInChI=1S/C21H17N3OS/c1-11-14-7-2-3-8-15(14)21(25)19-16(10-17(26)20(23)18(11)19)24-13-6-4-5-12(22)9-13/h2-10,24,26H,1,22-23H2
InChIKeyGNDGRVGEOJGSGO-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.49
Rot. Bonds2

About 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one

4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one (PubChem CID 145469109) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one.

Molecular Properties

Compound Name4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one
PubChem CID145469109
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one
SMILESC=C1c2ccccc2C(=O)c2c(Nc3cccc(N)c3)cc(S)c(N)c21
InChIInChI=1S/C21H17N3OS/c1-11-14-7-2-3-8-15(14)21(25)19-16(10-17(26)20(23)18(11)19)24-13-6-4-5-12(22)9-13/h2-10,24,26H,1,22-23H2
InChIKeyGNDGRVGEOJGSGO-UHFFFAOYSA-N
XLogP4.49
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
CID 145469104
4-anilino-10-methylideneanthracen-9-one
CID 56629150
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
CID 71308378
CID 71308378
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
3-N-(2-propan-2-ylphenyl)benzene-1,3-diamine
CID 43132792
1-amino-4-(3-methoxyanilino)-2-pyrrolidin-1-ylanthracene-9,10-dione
CID 7693997

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one?
The IUPAC name of 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one (CID 145469109) is 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one.
What is the SMILES notation for 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one?
The canonical SMILES for 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one is C=C1c2ccccc2C(=O)c2c(Nc3cccc(N)c3)cc(S)c(N)c21.
What is the InChIKey of 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one?
The InChIKey is GNDGRVGEOJGSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-11-14-7-2-3-8-15(14)21(25)19-16(10-17(26)20(23)18(11)19)24-13-6-4-5-12(22)9-13/h2-10,24,26H,1,22-23H2.
What are the key properties of 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one?
4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one has a molecular weight of 359.45 g/mol, XLogP of 4.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one is sourced from PubChem (CID 145469109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).