(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride

C20H25ClN2O2S2 — CID 6445244

IUPAC(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21.Cl
InChIInChI=1S/C20H24N2O2S2.ClH/c1-21(2)13-7-9-16-17-8-5-6-10-19(17)25-20-12-11-15(14-18(16)20)26(23,24)22(3)4;/h5-6,8-12,14H,7,13H2,1-4H3;1H/b16-9+;
InChIKeyORNIKDGQXMSJPY-QOVZSLTQSA-N
MW425.02 g/mol
LogP4.21
Rot. Bonds5

About (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride

(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride (PubChem CID 6445244) has the molecular formula C20H25ClN2O2S2 and a molecular weight of 425.02 g/mol. Its IUPAC name is (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
PubChem CID6445244
Molecular FormulaC20H25ClN2O2S2
Molecular Weight425.02 g/mol
Exact Mass424.10
IUPAC Name(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21.Cl
InChIInChI=1S/C20H24N2O2S2.ClH/c1-21(2)13-7-9-16-17-8-5-6-10-19(17)25-20-12-11-15(14-18(16)20)26(23,24)22(3)4;/h5-6,8-12,14H,7,13H2,1-4H3;1H/b16-9+;
InChIKeyORNIKDGQXMSJPY-QOVZSLTQSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
CID 45110858
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
(9Z)-N,N-dimethyl-9-[1,2,2,3,3-pentadeuterio-3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
CID 45110586
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
10-[3-(dimethylamino)propanoyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 142888728
4-aminobenzenesulfonamide;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 70271471

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride?
The IUPAC name of (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride (CID 6445244) is (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride.
What is the SMILES notation for (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride?
The canonical SMILES for (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride is CN(C)CC/C=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21.Cl.
What is the InChIKey of (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride?
The InChIKey is ORNIKDGQXMSJPY-QOVZSLTQSA-N. The full InChI is InChI=1S/C20H24N2O2S2.ClH/c1-21(2)13-7-9-16-17-8-5-6-10-19(17)25-20-12-11-15(14-18(16)20)26(23,24)22(3)4;/h5-6,8-12,14H,7,13H2,1-4H3;1H/b16-9+;.
What are the key properties of (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride?
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride has a molecular weight of 425.02 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 6445244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).