O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate

C15H19FN2O3S2 — CID 47044715

IUPACO-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate
SMILESCC(C)OC(=S)SCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3S2/c1-10(2)21-15(22)23-9-14(20)18(8-7-13(17)19)12-5-3-11(16)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,17,19)
InChIKeyRNJDQCIPMLQOFB-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.48
Rot. Bonds7

About O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate

O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate (PubChem CID 47044715) has the molecular formula C15H19FN2O3S2 and a molecular weight of 358.46 g/mol. Its IUPAC name is O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate
PubChem CID47044715
Molecular FormulaC15H19FN2O3S2
Molecular Weight358.46 g/mol
Exact Mass358.08
IUPAC NameO-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate
SMILESCC(C)OC(=S)SCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3S2/c1-10(2)21-15(22)23-9-14(20)18(8-7-13(17)19)12-5-3-11(16)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,17,19)
InChIKeyRNJDQCIPMLQOFB-UHFFFAOYSA-N
XLogP2.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
3-(N-[2-(4-ethylpiperazin-1-yl)acetyl]-4-fluoroanilino)propanamide
CID 39980549
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 25481978
3-[4-fluoro-N-[3-(4-methoxyphenyl)sulfanylpropanoyl]anilino]propanamide
CID 99164681
3-(4-fluoro-N-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]anilino)propanamide
CID 34721565
N-(3-amino-3-oxopropyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
CID 134016225
3-(4-fluoro-N-(2-morpholin-4-ylacetyl)anilino)propanamide
CID 39980651
3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
CID 27310160
3-(N-[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 55639254
3-[4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]anilino]propanamide
CID 86891137
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
CID 27316862

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate (CID 47044715) is O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate is CC(C)OC(=S)SCC(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is RNJDQCIPMLQOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S2/c1-10(2)21-15(22)23-9-14(20)18(8-7-13(17)19)12-5-3-11(16)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,17,19).
What are the key properties of O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate?
O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 358.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 47044715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).