2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C13H21FN4OS — CID 110033921

IUPAC2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NCc1cccs1
InChIInChI=1S/C13H21FN4OS/c1-18(2)12(19)10-17-13(15-7-4-6-14)16-9-11-5-3-8-20-11/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyXCZCFYJUEZWLSF-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.23
Rot. Bonds7

About 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110033921) has the molecular formula C13H21FN4OS and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110033921
Molecular FormulaC13H21FN4OS
Molecular Weight300.40 g/mol
Exact Mass300.14
IUPAC Name2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NCc1cccs1
InChIInChI=1S/C13H21FN4OS/c1-18(2)12(19)10-17-13(15-7-4-6-14)16-9-11-5-3-8-20-11/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyXCZCFYJUEZWLSF-UHFFFAOYSA-N
XLogP1.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110033921) is 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCF)NCc1cccs1.
What is the InChIKey of 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XCZCFYJUEZWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4OS/c1-18(2)12(19)10-17-13(15-7-4-6-14)16-9-11-5-3-8-20-11/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 300.40 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoropropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).