[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate

C7H15N3O2S — CID 60641981

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCCCOC
InChIInChI=1S/C7H15N3O2S/c1-12-4-2-3-10-6(11)5-13-7(8)9/h2-5H2,1H3,(H3,8,9)(H,10,11)
InChIKeyAMCHEMYPUHEPIT-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.23
Rot. Bonds6

About [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate

[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641981) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate
PubChem CID60641981
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCCCOC
InChIInChI=1S/C7H15N3O2S/c1-12-4-2-3-10-6(11)5-13-7(8)9/h2-5H2,1H3,(H3,8,9)(H,10,11)
InChIKeyAMCHEMYPUHEPIT-UHFFFAOYSA-N
XLogP-0.23
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate (CID 60641981) is [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NCCCOC.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate?
The InChIKey is AMCHEMYPUHEPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-12-4-2-3-10-6(11)5-13-7(8)9/h2-5H2,1H3,(H3,8,9)(H,10,11).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate?
[2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate has a molecular weight of 205.28 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).