[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate

C17H28N6OS — CID 145380219

IUPAC[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate
SMILES[H]/N=C(/O[C@H](C)C1CCN(c2ncc(CC)cn2)CC1)S/C(N)=N/CC
InChIInChI=1S/C17H28N6OS/c1-4-13-10-21-17(22-11-13)23-8-6-14(7-9-23)12(3)24-16(19)25-15(18)20-5-2/h10-12,14,19H,4-9H2,1-3H3,(H2,18,20)/b19-16-/t12-/m1/s1
InChIKeyXDJFNWMHEUIFSV-QCJHYCHESA-N
MW364.52 g/mol
LogP2.66
Rot. Bonds5

About [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate

[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate (PubChem CID 145380219) has the molecular formula C17H28N6OS and a molecular weight of 364.52 g/mol. Its IUPAC name is [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate.

Molecular Properties

Compound Name[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate
PubChem CID145380219
Molecular FormulaC17H28N6OS
Molecular Weight364.52 g/mol
Exact Mass364.20
IUPAC Name[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate
SMILES[H]/N=C(/O[C@H](C)C1CCN(c2ncc(CC)cn2)CC1)S/C(N)=N/CC
InChIInChI=1S/C17H28N6OS/c1-4-13-10-21-17(22-11-13)23-8-6-14(7-9-23)12(3)24-16(19)25-15(18)20-5-2/h10-12,14,19H,4-9H2,1-3H3,(H2,18,20)/b19-16-/t12-/m1/s1
InChIKeyXDJFNWMHEUIFSV-QCJHYCHESA-N
XLogP2.66
TPSA100.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-[4-[(1S)-1-methoxyethyl]piperidin-1-yl]pyrimidine
CID 131998372
(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol
CID 66696107
5-ethyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine;propane
CID 145380179
2-[4-(3,3-dimethylbutan-2-yl)piperidin-1-yl]-5-ethylpyrimidine
CID 131998942
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
5-(2-methylpropyl)-2-[4-(2-methylpropyl)piperidin-1-yl]pyrimidine
CID 59474375
N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide
CID 154582448
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanol
CID 103826127
[1-[5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 116976091
1-(5-ethylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
CID 56755831
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-methylpyrazine
CID 171700905
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylethanamine
CID 116976316

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate?
The IUPAC name of [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate (CID 145380219) is [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate.
What is the SMILES notation for [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate?
The canonical SMILES for [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate is [H]/N=C(/O[C@H](C)C1CCN(c2ncc(CC)cn2)CC1)S/C(N)=N/CC.
What is the InChIKey of [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate?
The InChIKey is XDJFNWMHEUIFSV-QCJHYCHESA-N. The full InChI is InChI=1S/C17H28N6OS/c1-4-13-10-21-17(22-11-13)23-8-6-14(7-9-23)12(3)24-16(19)25-15(18)20-5-2/h10-12,14,19H,4-9H2,1-3H3,(H2,18,20)/b19-16-/t12-/m1/s1.
What are the key properties of [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate?
[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate has a molecular weight of 364.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethyl] (N'-ethylcarbamimidoyl)sulfanylmethanimidate is sourced from PubChem (CID 145380219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).