5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone

C19H29F2N3OS — CID 177325571

IUPAC5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone
SMILESCC.CC(=O)c1ccc(CCC(C)C)cc1.CC(F)(F)c1nnc(N)s1
InChIInChI=1S/C13H18O.C4H5F2N3S.C2H6/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14;1-4(5,6)2-8-9-3(7)10-2;1-2/h6-10H,4-5H2,1-3H3;1H3,(H2,7,9);1-2H3
InChIKeyFLBWGXUXPQCINQ-UHFFFAOYSA-N
MW385.52 g/mol
LogP5.74
Rot. Bonds5

About 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone

5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone (PubChem CID 177325571) has the molecular formula C19H29F2N3OS and a molecular weight of 385.52 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone
PubChem CID177325571
Molecular FormulaC19H29F2N3OS
Molecular Weight385.52 g/mol
Exact Mass385.20
IUPAC Name5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone
SMILESCC.CC(=O)c1ccc(CCC(C)C)cc1.CC(F)(F)c1nnc(N)s1
InChIInChI=1S/C13H18O.C4H5F2N3S.C2H6/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14;1-4(5,6)2-8-9-3(7)10-2;1-2/h6-10H,4-5H2,1-3H3;1H3,(H2,7,9);1-2H3
InChIKeyFLBWGXUXPQCINQ-UHFFFAOYSA-N
XLogP5.74
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone with MolForge

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Related Compounds

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
3-(5-Amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
CID 877114
4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
CID 50994807
(5-Amino-1,3,4-thiadiazol-2-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 102458492
(5-amino-1,3,4-thiadiazol-2-yl)phenylMethanone
CID 12229985
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 90666520
(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
CID 134185463
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 685034
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one
CID 4553776
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 8633670
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 4048939
[3-[1-(5-Amino-1,3,4-thiadiazol-2-yl)ethyl]phenyl]-phenylmethanone
CID 70122736

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone?
The IUPAC name of 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone (CID 177325571) is 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone?
The canonical SMILES for 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone is CC.CC(=O)c1ccc(CCC(C)C)cc1.CC(F)(F)c1nnc(N)s1.
What is the InChIKey of 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone?
The InChIKey is FLBWGXUXPQCINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C4H5F2N3S.C2H6/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14;1-4(5,6)2-8-9-3(7)10-2;1-2/h6-10H,4-5H2,1-3H3;1H3,(H2,7,9);1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone?
5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone has a molecular weight of 385.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone is sourced from PubChem (CID 177325571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).