(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate

C28H34N4OS — CID 177387657

IUPAC(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
SMILESCCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1ccccc1/C([S-])=N/N
InChIInChI=1S/C28H34N4OS/c1-5-31(6-2)19-13-15-23-25(17-19)33-26-18-20(32(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(34)30-29/h9-19H,5-8,29H2,1-4H3,(H,30,34)
InChIKeyZNZSQUQEPSYALN-UHFFFAOYSA-N
MW474.67 g/mol
LogP3.64
Rot. Bonds8

About (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate

(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate (PubChem CID 177387657) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate.

Molecular Properties

Compound Name(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
PubChem CID177387657
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC Name(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
SMILESCCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1ccccc1/C([S-])=N/N
InChIInChI=1S/C28H34N4OS/c1-5-31(6-2)19-13-15-23-25(17-19)33-26-18-20(32(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(34)30-29/h9-19H,5-8,29H2,1-4H3,(H,30,34)
InChIKeyZNZSQUQEPSYALN-UHFFFAOYSA-N
XLogP3.64
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
CID 122227080
9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
CID 90224470
methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
CID 122363379
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
CID 89429416
2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
CID 58445900
[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)-3H-xanthen-3-yl]-methyl-phenylazanium
CID 101147250
2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium
CID 159841342
N,N-diethylbenzo[d][1]benzoxepin-3-amine
CID 69313406
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate?
The IUPAC name of (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate (CID 177387657) is (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate.
What is the SMILES notation for (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate?
The canonical SMILES for (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate is CCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1ccccc1/C([S-])=N/N.
What is the InChIKey of (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate?
The InChIKey is ZNZSQUQEPSYALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-5-31(6-2)19-13-15-23-25(17-19)33-26-18-20(32(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(34)30-29/h9-19H,5-8,29H2,1-4H3,(H,30,34).
What are the key properties of (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate?
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate has a molecular weight of 474.67 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate is sourced from PubChem (CID 177387657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).