9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide

C20H19BrF3NOS — CID 22180397

IUPAC9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H19BrF3NOS/c21-12-6-5-11-19(18(26)25-13-20(22,23)24)14-7-1-3-9-16(14)27-17-10-4-2-8-15(17)19/h1-4,7-10H,5-6,11-13H2,(H,25,26)
InChIKeyKMMVCKMZXGEAPP-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.68
Rot. Bonds6

About 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide

9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide (PubChem CID 22180397) has the molecular formula C20H19BrF3NOS and a molecular weight of 458.34 g/mol. Its IUPAC name is 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide.

Molecular Properties

Compound Name9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
PubChem CID22180397
Molecular FormulaC20H19BrF3NOS
Molecular Weight458.34 g/mol
Exact Mass457.03
IUPAC Name9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H19BrF3NOS/c21-12-6-5-11-19(18(26)25-13-20(22,23)24)14-7-1-3-9-16(14)27-17-10-4-2-8-15(17)19/h1-4,7-10H,5-6,11-13H2,(H,25,26)
InChIKeyKMMVCKMZXGEAPP-UHFFFAOYSA-N
XLogP5.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide?
The IUPAC name of 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide (CID 22180397) is 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide.
What is the SMILES notation for 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide?
The canonical SMILES for 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide?
The InChIKey is KMMVCKMZXGEAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NOS/c21-12-6-5-11-19(18(26)25-13-20(22,23)24)14-7-1-3-9-16(14)27-17-10-4-2-8-15(17)19/h1-4,7-10H,5-6,11-13H2,(H,25,26).
What are the key properties of 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide?
9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide is sourced from PubChem (CID 22180397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).