3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C18H18Br2ClNS — CID 3047985

IUPAC3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC=C1c2cc(Br)ccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H17Br2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H
InChIKeyWPRUOIPXURAXBE-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.48
Rot. Bonds3

About 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3047985) has the molecular formula C18H18Br2ClNS and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3047985
Molecular FormulaC18H18Br2ClNS
Molecular Weight475.68 g/mol
Exact Mass472.92
IUPAC Name3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCC=C1c2cc(Br)ccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H17Br2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H
InChIKeyWPRUOIPXURAXBE-UHFFFAOYSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Prothixene
CID 71115
N,N-Dimethyl-3-(9H-thioxanthen-9-ylidene)propan-1-amine--hydrogen chloride (1/1)
CID 78622
9H-Thioxanthene, 2-bromo-
CID 10660130
Dibenz(b,e)thiepin, 6,11-dihydro-2-bromo-11-(3-(dimethylamino)-1-propyl)-, hydrochloride
CID 3032362
1-Propanamine, 3-(2-bromo-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-
CID 6437350
Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylidene), hydrochloride, (Z)-
CID 6437630
Thioxanthene, 7-bromo-2-chloro-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 6437954
3-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrochloride
CID 90673551
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 3047986
2-(3-bromo-9-fluorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 20063069
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
CID 58639330
4-[2-(4-Bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
CID 58639334

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 3047985) is 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCC=C1c2cc(Br)ccc2Sc2ccc(Br)cc21.Cl.
What is the InChIKey of 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is WPRUOIPXURAXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NS.ClH/c1-21(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(20)11-16(14)18;/h4-8,10-11H,3,9H2,1-2H3;1H.
What are the key properties of 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 475.68 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3047985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).