1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide

C18H19BrClNOS — CID 3060046

IUPAC1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide
SMILESBr.CN(C)CCC(=O)C1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS.BrH/c1-20(2)10-9-15(21)18-13-5-3-4-6-16(13)22-17-8-7-12(19)11-14(17)18;/h3-8,11,18H,9-10H2,1-2H3;1H
InChIKeyUEXDQBMFBPJTMG-UHFFFAOYSA-N
MW412.78 g/mol
LogP5.04
Rot. Bonds4

About 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide

1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide (PubChem CID 3060046) has the molecular formula C18H19BrClNOS and a molecular weight of 412.78 g/mol. Its IUPAC name is 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide.

Molecular Properties

Compound Name1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide
PubChem CID3060046
Molecular FormulaC18H19BrClNOS
Molecular Weight412.78 g/mol
Exact Mass411.01
IUPAC Name1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide
SMILESBr.CN(C)CCC(=O)C1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS.BrH/c1-20(2)10-9-15(21)18-13-5-3-4-6-16(13)22-17-8-7-12(19)11-14(17)18;/h3-8,11,18H,9-10H2,1-2H3;1H
InChIKeyUEXDQBMFBPJTMG-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.78
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
CID 29652
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775
N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide
CID 163874573
1-(5-chloro-2-hydroxyphenyl)-3-(dimethylamino)propan-1-one
CID 12572233
18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate
CID 23621421
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991969

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide?
The IUPAC name of 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide (CID 3060046) is 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide.
What is the SMILES notation for 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide?
The canonical SMILES for 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide is Br.CN(C)CCC(=O)C1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide?
The InChIKey is UEXDQBMFBPJTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS.BrH/c1-20(2)10-9-15(21)18-13-5-3-4-6-16(13)22-17-8-7-12(19)11-14(17)18;/h3-8,11,18H,9-10H2,1-2H3;1H.
What are the key properties of 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide?
1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide has a molecular weight of 412.78 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide is sourced from PubChem (CID 3060046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).