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

C18H19BrClNS — CID 6437350

IUPAC(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H18BrNS.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/b14-7+;
InChIKeyXQEPSRGXVQDHMK-FJUODKGNSA-N
MW396.78 g/mol
LogP5.72
Rot. Bonds3

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

(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6437350) has the molecular formula C18H19BrClNS and a molecular weight of 396.78 g/mol. Its IUPAC name is (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6437350
Molecular FormulaC18H19BrClNS
Molecular Weight396.78 g/mol
Exact Mass395.01
IUPAC Name(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H18BrNS.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/b14-7+;
InChIKeyXQEPSRGXVQDHMK-FJUODKGNSA-N
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.78
LogP ≤ 55.72
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
4-[(6-bromo-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673550
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
Benzenemethanamine, 2-((4-bromophenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3071803
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)propylamine, 2-bromo-N,N-dimethyl-, hydrochloride
CID 6435539
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
N-[(6-bromo-4-chloro-2H-thiochromen-3-yl)methyl]-N-ethylethanamine
CID 145979185

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6437350) is (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccccc2Sc2ccc(Br)cc21.Cl.
What is the InChIKey of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is XQEPSRGXVQDHMK-FJUODKGNSA-N. The full InChI is InChI=1S/C18H18BrNS.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/b14-7+;.
What are the key properties of (3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3E)-3-(2-bromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 396.78 g/mol, XLogP of 5.72, 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;hydrochloride is sourced from PubChem (CID 6437350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).