(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C18H18BrCl2NS — CID 6437954

IUPAC(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Cl)ccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H17BrClNS.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/b14-4-;
InChIKeyXQDSMZHQEGMUCW-CYBPKNTASA-N
MW431.23 g/mol
LogP6.37
Rot. Bonds3

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

(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6437954) has the molecular formula C18H18BrCl2NS and a molecular weight of 431.23 g/mol. Its IUPAC name is (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6437954
Molecular FormulaC18H18BrCl2NS
Molecular Weight431.23 g/mol
Exact Mass428.97
IUPAC Name(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Cl)ccc2Sc2ccc(Br)cc21.Cl
InChIInChI=1S/C18H17BrClNS.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/b14-4-;
InChIKeyXQDSMZHQEGMUCW-CYBPKNTASA-N
XLogP6.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.23
LogP ≤ 56.37
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

Chlorprothixene
CID 667467
Chlorprothixene Hydrochloride
CID 5282478
Chlorprothixene, (E)-
CID 667466
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
CID 2729
trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride
CID 5702223
1-Propanamine, 3-(7-chloro-2,3-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446728
1-Propanamine, 3-(2-chloro-6-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-
CID 6446777
1-Propanamine, 3-(2-chloro-3-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446974
N-[3-(2-chloro-7-fluoro-9H-thioxanthen-9-ylidene)propyl]-N,N-dimethylamine
CID 20840395
1-Propanamine, 3-(2-chloro-3,6-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446975
C24H31BrClNS
CID 16682436
C20H23BrClNS
CID 16682437

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6437954) is (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2cc(Cl)ccc2Sc2ccc(Br)cc21.Cl.
What is the InChIKey of (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is XQDSMZHQEGMUCW-CYBPKNTASA-N. The full InChI is InChI=1S/C18H17BrClNS.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/b14-4-;.
What are the key properties of (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 431.23 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6437954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).