(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide

C18H19BrFNS — CID 6446680

IUPAC(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide
SMILESBr.CN(C)CC/C=C1\c2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H18FNS.BrH/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+;
InChIKeyOMHUKXIIJPBUIP-FJUODKGNSA-N
MW380.33 g/mol
LogP5.25
Rot. Bonds3

About (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide

(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide (PubChem CID 6446680) has the molecular formula C18H19BrFNS and a molecular weight of 380.33 g/mol. Its IUPAC name is (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide.

Molecular Properties

Compound Name(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide
PubChem CID6446680
Molecular FormulaC18H19BrFNS
Molecular Weight380.33 g/mol
Exact Mass379.04
IUPAC Name(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide
SMILESBr.CN(C)CC/C=C1\c2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H18FNS.BrH/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+;
InChIKeyOMHUKXIIJPBUIP-FJUODKGNSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide?
The IUPAC name of (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide (CID 6446680) is (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide.
What is the SMILES notation for (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide?
The canonical SMILES for (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide is Br.CN(C)CC/C=C1\c2ccccc2Sc2ccc(F)cc21.
What is the InChIKey of (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide?
The InChIKey is OMHUKXIIJPBUIP-FJUODKGNSA-N. The full InChI is InChI=1S/C18H18FNS.BrH/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-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide?
(3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide has a molecular weight of 380.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrobromide is sourced from PubChem (CID 6446680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).