(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium

C26H25N2O2S2+ — CID 162451284

IUPAC(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
SMILESCCC(=O)C(C)CSC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C26H24N2O2S2/c1-3-22(29)16(2)15-32-26(31)28-19-10-12-21-24(14-19)30-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3/p+1/b28-19-
InChIKeyBXZYJOPNZYIVHE-USHMODERSA-O
MW461.63 g/mol
LogP4.40
Rot. Bonds5

About (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium

(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium (PubChem CID 162451284) has the molecular formula C26H25N2O2S2+ and a molecular weight of 461.63 g/mol. Its IUPAC name is (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium.

Molecular Properties

Compound Name(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
PubChem CID162451284
Molecular FormulaC26H25N2O2S2+
Molecular Weight461.63 g/mol
Exact Mass461.14
IUPAC Name(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
SMILESCCC(=O)C(C)CSC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C26H24N2O2S2/c1-3-22(29)16(2)15-32-26(31)28-19-10-12-21-24(14-19)30-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3/p+1/b28-19-
InChIKeyBXZYJOPNZYIVHE-USHMODERSA-O
XLogP4.40
TPSA70.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium?
The IUPAC name of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium (CID 162451284) is (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium.
What is the SMILES notation for (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium?
The canonical SMILES for (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium is CCC(=O)C(C)CSC(=S)/[NH+]=c1/ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium?
The InChIKey is BXZYJOPNZYIVHE-USHMODERSA-O. The full InChI is InChI=1S/C26H24N2O2S2/c1-3-22(29)16(2)15-32-26(31)28-19-10-12-21-24(14-19)30-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3/p+1/b28-19-.
What are the key properties of (Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium?
(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium has a molecular weight of 461.63 g/mol, XLogP of 4.40, 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)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium is sourced from PubChem (CID 162451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).