(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C18H18BrNS — CID 6437351

IUPAC(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21
InChIInChI=1S/C18H18BrNS/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/b14-7+
InChIKeyIXPKCMNCHLYROC-VGOFMYFVSA-N
MW360.32 g/mol
LogP5.30
Rot. Bonds3

About (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6437351) has the molecular formula C18H18BrNS and a molecular weight of 360.32 g/mol. Its IUPAC name is (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6437351
Molecular FormulaC18H18BrNS
Molecular Weight360.32 g/mol
Exact Mass359.03
IUPAC Name(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21
InChIInChI=1S/C18H18BrNS/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/b14-7+
InChIKeyIXPKCMNCHLYROC-VGOFMYFVSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.30
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

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
Thioxanthene, 2,7-dibromo-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 3047985
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
Thioxanthene, 9-(3-(dimethylamino)propylidene)-2-fluoro-, hydrobromide, (E)-
CID 6446680
Thioxanthene, 9-(3-(dimethylamino)propylidene)-2-fluoro-, hydrobromide, (Z)-
CID 6446682
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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 6437351) is (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21.
What is the InChIKey of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is IXPKCMNCHLYROC-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H18BrNS/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/b14-7+.
What are the key properties of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 360.32 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6437351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).