2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H25FN4OS2 — CID 111311384

IUPAC2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCCSc1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C19H25FN4OS2/c1-24(2)18(25)14-23-19(22-13-17-5-3-11-27-17)21-10-4-12-26-16-8-6-15(20)7-9-16/h3,5-9,11H,4,10,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyYQJDWRHWVDQUQH-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.19
Rot. Bonds9

About 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111311384) has the molecular formula C19H25FN4OS2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111311384
Molecular FormulaC19H25FN4OS2
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC Name2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCCSc1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C19H25FN4OS2/c1-24(2)18(25)14-23-19(22-13-17-5-3-11-27-17)21-10-4-12-26-16-8-6-15(20)7-9-16/h3,5-9,11H,4,10,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyYQJDWRHWVDQUQH-UHFFFAOYSA-N
XLogP3.19
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111311384) is 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCCSc1ccc(F)cc1)NCc1cccs1.
What is the InChIKey of 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YQJDWRHWVDQUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS2/c1-24(2)18(25)14-23-19(22-13-17-5-3-11-27-17)21-10-4-12-26-16-8-6-15(20)7-9-16/h3,5-9,11H,4,10,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 408.57 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-fluorophenyl)sulfanylpropylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111311384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).