(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C18H17Cl2F2NS — CID 6446728

IUPAC(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Cl)ccc2Sc2cc(F)c(F)cc21.Cl
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-8-11(19)5-6-17(13)23-18-10-16(21)15(20)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;
InChIKeyYFJMYAAHVKWCOI-AQCBZIOHSA-N
MW388.31 g/mol
LogP5.89
Rot. Bonds3

About (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6446728) has the molecular formula C18H17Cl2F2NS and a molecular weight of 388.31 g/mol. Its IUPAC name is (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6446728
Molecular FormulaC18H17Cl2F2NS
Molecular Weight388.31 g/mol
Exact Mass387.04
IUPAC Name(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Cl)ccc2Sc2cc(F)c(F)cc21.Cl
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-8-11(19)5-6-17(13)23-18-10-16(21)15(20)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;
InChIKeyYFJMYAAHVKWCOI-AQCBZIOHSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.89
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 (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6446728) is (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2cc(Cl)ccc2Sc2cc(F)c(F)cc21.Cl.
What is the InChIKey of (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is YFJMYAAHVKWCOI-AQCBZIOHSA-N. The full InChI is InChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-8-11(19)5-6-17(13)23-18-10-16(21)15(20)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;.
What are the key properties of (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 388.31 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(7-chloro-2,3-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6446728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).