(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

C23H29N3O2S2 — CID 941651

💊View drug profile → thiothixene
IUPAC(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILESCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKeyGFBKORZTTCHDGY-UWVJOHFNSA-N
MW443.64 g/mol
LogP3.47
Rot. Bonds5

About (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide (PubChem CID 941651) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.

Molecular Properties

Compound Name(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
PubChem CID941651
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC Name(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILESCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKeyGFBKORZTTCHDGY-UWVJOHFNSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide with MolForge

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Related Compounds

Thiothixene (USAN:USP)
CID 5454
Thiothixene hydrochloride
CID 11957704
Thiothixene hydrochloride anhydrous
CID 9958173
trans-Thiothixene
CID 941650
N,N-Dimethyl-9-(3-piperazin-1-ylpropylidene)thioxanthene-2-sulfonamide
CID 6444849
Thiothixene dihydrochloride dihydrate
CID 11954259
Piperidine, 1-methyl-4-(2-(methylthio)-9H-thioxanthen-9-ylidene)-
CID 3039272
9-(1-Methylpiperidin-4-ylidene)-10lambda~4~-thioxanthen-10(9H)-one
CID 67565
Thioxanthene, 9-(3-(4-methylpiperazinyl)propylidene)-, dihydrochloride
CID 3048000
Piperidine, 1-methyl-3-(thioxanthen-9-ylmethyl)-, S,S-dioxide
CID 3056531
Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(1-piperazinyl)propylidene)-, (E)-
CID 6444848
Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(dimethylamino)propylidene)-, hydrochloride, (Z)-
CID 6445242

Frequently Asked Questions

What is the IUPAC name of (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The IUPAC name of (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide (CID 941651) is (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.
What is the SMILES notation for (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The canonical SMILES for (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide is CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.
What is the InChIKey of (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The InChIKey is GFBKORZTTCHDGY-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-.
What are the key properties of (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide has a molecular weight of 443.64 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide is sourced from PubChem (CID 941651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).