N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine

C19H21BrF3N3S — CID 159900270

IUPACN-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine
SMILESNCCNCCCNc1cc(C(F)(F)F)cc2c1Cc1cc(Br)ccc1S2
InChIInChI=1S/C19H21BrF3N3S/c20-14-2-3-17-12(8-14)9-15-16(26-6-1-5-25-7-4-24)10-13(19(21,22)23)11-18(15)27-17/h2-3,8,10-11,25-26H,1,4-7,9,24H2
InChIKeyNVWCRSLNWLEDSD-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.87
Rot. Bonds7

About N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine

N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine (PubChem CID 159900270) has the molecular formula C19H21BrF3N3S and a molecular weight of 460.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine
PubChem CID159900270
Molecular FormulaC19H21BrF3N3S
Molecular Weight460.36 g/mol
Exact Mass459.06
IUPAC NameN-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine
SMILESNCCNCCCNc1cc(C(F)(F)F)cc2c1Cc1cc(Br)ccc1S2
InChIInChI=1S/C19H21BrF3N3S/c20-14-2-3-17-12(8-14)9-15-16(26-6-1-5-25-7-4-24)10-13(19(21,22)23)11-18(15)27-17/h2-3,8,10-11,25-26H,1,4-7,9,24H2
InChIKeyNVWCRSLNWLEDSD-UHFFFAOYSA-N
XLogP4.87
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine (CID 159900270) is N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine is NCCNCCCNc1cc(C(F)(F)F)cc2c1Cc1cc(Br)ccc1S2.
What is the InChIKey of N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine?
The InChIKey is NVWCRSLNWLEDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3S/c20-14-2-3-17-12(8-14)9-15-16(26-6-1-5-25-7-4-24)10-13(19(21,22)23)11-18(15)27-17/h2-3,8,10-11,25-26H,1,4-7,9,24H2.
What are the key properties of N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine?
N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine has a molecular weight of 460.36 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine is sourced from PubChem (CID 159900270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).