ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate

C17H11F6NS3 — CID 118595869

IUPACethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate
SMILESCCSC(=S)N1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H11F6NS3/c1-2-26-15(25)24-11-5-3-9(16(18,19)20)7-13(11)27-14-8-10(17(21,22)23)4-6-12(14)24/h3-8H,2H2,1H3
InChIKeyDCLBXUPRHLHHLH-UHFFFAOYSA-N
MW439.47 g/mol
LogP7.36
Rot. Bonds1

About ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate

ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate (PubChem CID 118595869) has the molecular formula C17H11F6NS3 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate.

Molecular Properties

Compound Nameethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate
PubChem CID118595869
Molecular FormulaC17H11F6NS3
Molecular Weight439.47 g/mol
Exact Mass439.00
IUPAC Nameethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate
SMILESCCSC(=S)N1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H11F6NS3/c1-2-26-15(25)24-11-5-3-9(16(18,19)20)7-13(11)27-14-8-10(17(21,22)23)4-6-12(14)24/h3-8H,2H2,1H3
InChIKeyDCLBXUPRHLHHLH-UHFFFAOYSA-N
XLogP7.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
CID 118595853
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-2-ol
CID 139567013
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
CID 162616604
[4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazin-3-yl]methanamine
CID 84638796
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 3311
N-[2-chloro-5-(trifluoromethyl)phenyl]phenothiazine-10-carboxamide
CID 19916626

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate?
The IUPAC name of ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate (CID 118595869) is ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate.
What is the SMILES notation for ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate?
The canonical SMILES for ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate is CCSC(=S)N1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate?
The InChIKey is DCLBXUPRHLHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NS3/c1-2-26-15(25)24-11-5-3-9(16(18,19)20)7-13(11)27-14-8-10(17(21,22)23)4-6-12(14)24/h3-8H,2H2,1H3.
What are the key properties of ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate?
ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate has a molecular weight of 439.47 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-bis(trifluoromethyl)phenothiazine-10-carbodithioate is sourced from PubChem (CID 118595869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).