N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine

C14H19FN2O2S — CID 43581752

IUPACN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
SMILESO=S1(=O)CCN(c2ccc(F)cc2CNC2CC2)CC1
InChIInChI=1S/C14H19FN2O2S/c15-12-1-4-14(11(9-12)10-16-13-2-3-13)17-5-7-20(18,19)8-6-17/h1,4,9,13,16H,2-3,5-8,10H2
InChIKeyQSBVHDBIDZSRLP-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.31
Rot. Bonds4

About N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine

N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine (PubChem CID 43581752) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
PubChem CID43581752
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
SMILESO=S1(=O)CCN(c2ccc(F)cc2CNC2CC2)CC1
InChIInChI=1S/C14H19FN2O2S/c15-12-1-4-14(11(9-12)10-16-13-2-3-13)17-5-7-20(18,19)8-6-17/h1,4,9,13,16H,2-3,5-8,10H2
InChIKeyQSBVHDBIDZSRLP-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine (CID 43581752) is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine is O=S1(=O)CCN(c2ccc(F)cc2CNC2CC2)CC1.
What is the InChIKey of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine?
The InChIKey is QSBVHDBIDZSRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c15-12-1-4-14(11(9-12)10-16-13-2-3-13)17-5-7-20(18,19)8-6-17/h1,4,9,13,16H,2-3,5-8,10H2.
What are the key properties of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine?
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine has a molecular weight of 298.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 43581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).