N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide

C15H22FN3O2S — CID 167794574

IUPACN-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N=S(C)(=O)N(C)C)Cc1cccc(F)c1
InChIInChI=1S/C15H22FN3O2S/c1-5-9-19(11-13-7-6-8-14(16)10-13)12-15(20)17-22(4,21)18(2)3/h5-8,10H,1,9,11-12H2,2-4H3
InChIKeySSFAGKQPHJJTKV-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.91
Rot. Bonds7

About N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide

N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide (PubChem CID 167794574) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide
PubChem CID167794574
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC NameN-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N=S(C)(=O)N(C)C)Cc1cccc(F)c1
InChIInChI=1S/C15H22FN3O2S/c1-5-9-19(11-13-7-6-8-14(16)10-13)12-15(20)17-22(4,21)18(2)3/h5-8,10H,1,9,11-12H2,2-4H3
InChIKeySSFAGKQPHJJTKV-UHFFFAOYSA-N
XLogP1.91
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The IUPAC name of N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide (CID 167794574) is N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)N=S(C)(=O)N(C)C)Cc1cccc(F)c1.
What is the InChIKey of N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The InChIKey is SSFAGKQPHJJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-5-9-19(11-13-7-6-8-14(16)10-13)12-15(20)17-22(4,21)18(2)3/h5-8,10H,1,9,11-12H2,2-4H3.
What are the key properties of N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide?
N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide has a molecular weight of 327.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)-2-[(3-fluorophenyl)methyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 167794574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).