(4-ethylmorpholin-2-yl)methyl carbamimidothioate

C8H17N3OS — CID 79182073

IUPAC(4-ethylmorpholin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CN(CC)CCO1
InChIInChI=1S/C8H17N3OS/c1-2-11-3-4-12-7(5-11)6-13-8(9)10/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyYKKSEFSPPODTCK-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.33
Rot. Bonds3

About (4-ethylmorpholin-2-yl)methyl carbamimidothioate

(4-ethylmorpholin-2-yl)methyl carbamimidothioate (PubChem CID 79182073) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is (4-ethylmorpholin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-ethylmorpholin-2-yl)methyl carbamimidothioate
PubChem CID79182073
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name(4-ethylmorpholin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CN(CC)CCO1
InChIInChI=1S/C8H17N3OS/c1-2-11-3-4-12-7(5-11)6-13-8(9)10/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyYKKSEFSPPODTCK-UHFFFAOYSA-N
XLogP0.33
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-ethylmorpholin-2-yl)methyl carbamimidothioate?
The IUPAC name of (4-ethylmorpholin-2-yl)methyl carbamimidothioate (CID 79182073) is (4-ethylmorpholin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (4-ethylmorpholin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (4-ethylmorpholin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCC1CN(CC)CCO1.
What is the InChIKey of (4-ethylmorpholin-2-yl)methyl carbamimidothioate?
The InChIKey is YKKSEFSPPODTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-2-11-3-4-12-7(5-11)6-13-8(9)10/h7H,2-6H2,1H3,(H3,9,10).
What are the key properties of (4-ethylmorpholin-2-yl)methyl carbamimidothioate?
(4-ethylmorpholin-2-yl)methyl carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylmorpholin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 79182073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).