(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride

C18H17Cl2FNS- — CID 53351519

IUPAC(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
SMILESCN(C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C18H17ClFNS.ClH/c1-21(2)9-3-4-14-15-7-6-13(20)11-18(15)22-17-8-5-12(19)10-16(14)17;/h4-8,10-11H,3,9H2,1-2H3;1H/p-1/b14-4-;
InChIKeyOSDYYIHCOCODMF-CYBPKNTASA-M
MW369.31 g/mol
LogP2.33
Rot. Bonds3

About (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride

(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride (PubChem CID 53351519) has the molecular formula C18H17Cl2FNS- and a molecular weight of 369.31 g/mol. Its IUPAC name is (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride.

Molecular Properties

Compound Name(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
PubChem CID53351519
Molecular FormulaC18H17Cl2FNS-
Molecular Weight369.31 g/mol
Exact Mass368.04
IUPAC Name(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
SMILESCN(C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C18H17ClFNS.ClH/c1-21(2)9-3-4-14-15-7-6-13(20)11-18(15)22-17-8-5-12(19)10-16(14)17;/h4-8,10-11H,3,9H2,1-2H3;1H/p-1/b14-4-;
InChIKeyOSDYYIHCOCODMF-CYBPKNTASA-M
XLogP2.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.33
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

(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351401
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6446976
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 50990471
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The IUPAC name of (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride (CID 53351519) is (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride.
What is the SMILES notation for (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The canonical SMILES for (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride is CN(C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21.[Cl-].
What is the InChIKey of (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The InChIKey is OSDYYIHCOCODMF-CYBPKNTASA-M. The full InChI is InChI=1S/C18H17ClFNS.ClH/c1-21(2)9-3-4-14-15-7-6-13(20)11-18(15)22-17-8-5-12(19)10-16(14)17;/h4-8,10-11H,3,9H2,1-2H3;1H/p-1/b14-4-;.
What are the key properties of (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride has a molecular weight of 369.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride is sourced from PubChem (CID 53351519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).