3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide

C12H18F3N3OS — CID 103505955

IUPAC3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCCCNC(=O)c1sc(NCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H18F3N3OS/c1-2-5-18-11(19)10-8(16)7-9(20-10)17-6-3-4-12(13,14)15/h7,17H,2-6,16H2,1H3,(H,18,19)
InChIKeyUECKAZYQORNKQL-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.22
Rot. Bonds7

About 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide

3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (PubChem CID 103505955) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
PubChem CID103505955
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCCCNC(=O)c1sc(NCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H18F3N3OS/c1-2-5-18-11(19)10-8(16)7-9(20-10)17-6-3-4-12(13,14)15/h7,17H,2-6,16H2,1H3,(H,18,19)
InChIKeyUECKAZYQORNKQL-UHFFFAOYSA-N
XLogP3.22
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.22
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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Related Compounds

3-amino-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505964
1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505977
3-amino-5-[3-(diethylamino)propylamino]-N-propylthiophene-2-carboxamide
CID 103425930
1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
CID 103506034
3-amino-5-(2-ethylhexylamino)-N-propylthiophene-2-carboxamide
CID 107819531
3-amino-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-N-propylthiophene-2-carboxamide
CID 106424952
3-amino-5-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103526738
3-amino-5-[(3-methyl-2-pyridinyl)methylamino]-N-propylthiophene-2-carboxamide
CID 103526426
1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
3-amino-N-ethyl-5-(2-methylsulfonylethylamino)thiophene-2-carboxamide
CID 103432235
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (CID 103505955) is 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is CCCNC(=O)c1sc(NCCCC(F)(F)F)cc1N.
What is the InChIKey of 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The InChIKey is UECKAZYQORNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-2-5-18-11(19)10-8(16)7-9(20-10)17-6-3-4-12(13,14)15/h7,17H,2-6,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is sourced from PubChem (CID 103505955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).