3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride

C18H19Cl2NS — CID 131707614

IUPAC3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])[2H]
InChIInChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/i1D3,2D3;
InChIKeyYWKRLOSRDGPEJR-TXHXQZCNSA-N
MW358.37 g/mol
LogP5.61
Rot. Bonds5

About 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride

3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride (PubChem CID 131707614) has the molecular formula C18H19Cl2NS and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
PubChem CID131707614
Molecular FormulaC18H19Cl2NS
Molecular Weight358.37 g/mol
Exact Mass357.10
IUPAC Name3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])[2H]
InChIInChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/i1D3,2D3;
InChIKeyYWKRLOSRDGPEJR-TXHXQZCNSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
CID 16682436
3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
CID 155234600
3-(10,10-dimethylanthracen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 172653286
3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium
CID 155234295

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride (CID 131707614) is 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride is Cl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2Sc2ccc(Cl)cc21)C([2H])([2H])[2H].
What is the InChIKey of 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The InChIKey is YWKRLOSRDGPEJR-TXHXQZCNSA-N. The full InChI is InChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/i1D3,2D3;.
What are the key properties of 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride has a molecular weight of 358.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 131707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).