(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride

C18H16Cl2F2NS- — CID 53351401

IUPAC(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
SMILESCN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.[Cl-]
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/p-1/b12-4+;
InChIKeyUXYOISSZFAOQLQ-AQCBZIOHSA-M
MW387.30 g/mol
LogP2.47
Rot. Bonds3

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

(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride (PubChem CID 53351401) has the molecular formula C18H16Cl2F2NS- and a molecular weight of 387.30 g/mol. Its IUPAC name is (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride.

Molecular Properties

Compound Name(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
PubChem CID53351401
Molecular FormulaC18H16Cl2F2NS-
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Name(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
SMILESCN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.[Cl-]
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/p-1/b12-4+;
InChIKeyUXYOISSZFAOQLQ-AQCBZIOHSA-M
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.47
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

(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(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
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
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
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
(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 (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The IUPAC name of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride (CID 53351401) is (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride.
What is the SMILES notation for (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The canonical SMILES for (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride is CN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.[Cl-].
What is the InChIKey of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
The InChIKey is UXYOISSZFAOQLQ-AQCBZIOHSA-M. The full InChI is InChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/p-1/b12-4+;.
What are the key properties of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride?
(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride has a molecular weight of 387.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride is sourced from PubChem (CID 53351401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).