(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium

C25H23N2O3S+ — CID 162451291

IUPAC(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium
SMILESCCC(=O)CCOC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C25H22N2O3S/c1-2-19(28)12-13-29-25(31)27-18-9-11-21-23(15-18)30-22-14-17(26)8-10-20(22)24(21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13,26H2,1H3/p+1/b27-18-
InChIKeyLXMLFNUYJKZNOU-IMRQLAEWSA-O
MW431.54 g/mol
LogP3.44
Rot. Bonds5

About (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium

(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium (PubChem CID 162451291) has the molecular formula C25H23N2O3S+ and a molecular weight of 431.54 g/mol. Its IUPAC name is (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium.

Molecular Properties

Compound Name(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium
PubChem CID162451291
Molecular FormulaC25H23N2O3S+
Molecular Weight431.54 g/mol
Exact Mass431.14
IUPAC Name(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium
SMILESCCC(=O)CCOC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C25H22N2O3S/c1-2-19(28)12-13-29-25(31)27-18-9-11-21-23(15-18)30-22-14-17(26)8-10-20(22)24(21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13,26H2,1H3/p+1/b27-18-
InChIKeyLXMLFNUYJKZNOU-IMRQLAEWSA-O
XLogP3.44
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
CID 162451284
S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate
CID 158673845
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
CID 162090847
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
CID 23758705
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
CID 102335331
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);methyl cyanate;triethyl(2-methoxycarbonyloxyethyl)azanium;triethyl-(4-methoxy-4-oxobutyl)azanium;triethyl(3-methylsulfanylpropyl)azanium;triethyl(4-oxohexyl)azanium;triethyl(4-sulfanylidenehexyl)azanium
CID 162288666
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
CID 158541941
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415

Frequently Asked Questions

What is the IUPAC name of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium?
The IUPAC name of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium (CID 162451291) is (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium.
What is the SMILES notation for (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium?
The canonical SMILES for (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium is CCC(=O)CCOC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium?
The InChIKey is LXMLFNUYJKZNOU-IMRQLAEWSA-O. The full InChI is InChI=1S/C25H22N2O3S/c1-2-19(28)12-13-29-25(31)27-18-9-11-21-23(15-18)30-22-14-17(26)8-10-20(22)24(21)16-6-4-3-5-7-16/h3-11,14-15H,2,12-13,26H2,1H3/p+1/b27-18-.
What are the key properties of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium?
(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium has a molecular weight of 431.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium is sourced from PubChem (CID 162451291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).