4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione

C22H24N4O2S — CID 71605188

IUPAC4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione
SMILESNCCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24N4O2S/c23-8-3-10-25-18-15-7-12-29-22(15)19(26-11-4-9-24)17-16(18)20(27)13-5-1-2-6-14(13)21(17)28/h1-2,5-7,12,25-26H,3-4,8-11,23-24H2
InChIKeyCMZUBLVFGAMKSB-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.20
Rot. Bonds8

About 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione

4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione (PubChem CID 71605188) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione.

Molecular Properties

Compound Name4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione
PubChem CID71605188
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione
SMILESNCCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24N4O2S/c23-8-3-10-25-18-15-7-12-29-22(15)19(26-11-4-9-24)17-16(18)20(27)13-5-1-2-6-14(13)21(17)28/h1-2,5-7,12,25-26H,3-4,8-11,23-24H2
InChIKeyCMZUBLVFGAMKSB-UHFFFAOYSA-N
XLogP3.20
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione with MolForge

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Related Compounds

2-[3-[[4-[2-(diaminomethylideneamino)ethylamino]-5,10-dioxonaphtho[2,3-f][1]benzothiol-11-yl]amino]propyl]guanidine
CID 71605190
1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
CID 140996904
4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide
CID 142767299
N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide
CID 127038244
2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[2,3-f][1]benzofuran-5,10-dione;dihydrochloride
CID 51033108
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
5-(3-aminopropylamino)-4H-thieno[3,2-b]pyridin-7-one;hydrochloride
CID 67345140
naphtho[3,2-e][1]benzothiole-6,11-dione
CID 12744370
N'-(4-thiophen-2-ylphthalazin-1-yl)propane-1,3-diamine
CID 82191605
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397
1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 154139528

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione?
The IUPAC name of 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione (CID 71605188) is 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione.
What is the SMILES notation for 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione?
The canonical SMILES for 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione is NCCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione?
The InChIKey is CMZUBLVFGAMKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c23-8-3-10-25-18-15-7-12-29-22(15)19(26-11-4-9-24)17-16(18)20(27)13-5-1-2-6-14(13)21(17)28/h1-2,5-7,12,25-26H,3-4,8-11,23-24H2.
What are the key properties of 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione?
4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione has a molecular weight of 408.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(3-aminopropylamino)naphtho[2,3-f][1]benzothiole-5,10-dione is sourced from PubChem (CID 71605188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).