[methylamino(oxan-4-yl)methyl] carbamimidothioate

C8H17N3OS — CID 144666418

IUPAC[methylamino(oxan-4-yl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(NC)C1CCOCC1
InChIInChI=1S/C8H17N3OS/c1-11-7(13-8(9)10)6-2-4-12-5-3-6/h6-7,11H,2-5H2,1H3,(H3,9,10)
InChIKeyHKMLPRKNFRDNMH-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.59
Rot. Bonds3

About [methylamino(oxan-4-yl)methyl] carbamimidothioate

[methylamino(oxan-4-yl)methyl] carbamimidothioate (PubChem CID 144666418) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is [methylamino(oxan-4-yl)methyl] carbamimidothioate.

Molecular Properties

Compound Name[methylamino(oxan-4-yl)methyl] carbamimidothioate
PubChem CID144666418
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name[methylamino(oxan-4-yl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(NC)C1CCOCC1
InChIInChI=1S/C8H17N3OS/c1-11-7(13-8(9)10)6-2-4-12-5-3-6/h6-7,11H,2-5H2,1H3,(H3,9,10)
InChIKeyHKMLPRKNFRDNMH-UHFFFAOYSA-N
XLogP0.59
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [methylamino(oxan-4-yl)methyl] carbamimidothioate?
The IUPAC name of [methylamino(oxan-4-yl)methyl] carbamimidothioate (CID 144666418) is [methylamino(oxan-4-yl)methyl] carbamimidothioate.
What is the SMILES notation for [methylamino(oxan-4-yl)methyl] carbamimidothioate?
The canonical SMILES for [methylamino(oxan-4-yl)methyl] carbamimidothioate is [H]/N=C(\N)SC(NC)C1CCOCC1.
What is the InChIKey of [methylamino(oxan-4-yl)methyl] carbamimidothioate?
The InChIKey is HKMLPRKNFRDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-11-7(13-8(9)10)6-2-4-12-5-3-6/h6-7,11H,2-5H2,1H3,(H3,9,10).
What are the key properties of [methylamino(oxan-4-yl)methyl] carbamimidothioate?
[methylamino(oxan-4-yl)methyl] carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methylamino(oxan-4-yl)methyl] carbamimidothioate is sourced from PubChem (CID 144666418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).