propan-2-yloxymethyl carbamimidothioate

C5H12N2OS — CID 55288893

IUPACpropan-2-yloxymethyl carbamimidothioate
SMILES[H]/N=C(\N)SCOC(C)C
InChIInChI=1S/C5H12N2OS/c1-4(2)8-3-9-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyJGGFSZCBDJUWDO-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds3

About propan-2-yloxymethyl carbamimidothioate

propan-2-yloxymethyl carbamimidothioate (PubChem CID 55288893) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is propan-2-yloxymethyl carbamimidothioate.

Molecular Properties

Compound Namepropan-2-yloxymethyl carbamimidothioate
PubChem CID55288893
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Namepropan-2-yloxymethyl carbamimidothioate
SMILES[H]/N=C(\N)SCOC(C)C
InChIInChI=1S/C5H12N2OS/c1-4(2)8-3-9-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyJGGFSZCBDJUWDO-UHFFFAOYSA-N
XLogP1.00
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

Propan-2-yloxy carbamimidoylsulfanylmethanimidate
CID 88086290
Ethoxymethyl carbamimidothioate;hydrochloride
CID 92003756
[(2S)-3-methoxybutan-2-yl] carbamimidothioate
CID 163911060
Ethoxymethyl carbamimidothioate
CID 55288698
Propoxymethyl carbamimidothioate
CID 55288894
2-Propan-2-yloxyethyl carbamimidothioate
CID 60734570
1-Methoxypropan-2-yl carbamimidothioate
CID 65212392
2-Methoxypropyl carbamimidothioate
CID 104096340
Butoxymethyl carbamimidothioate
CID 129936471

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxymethyl carbamimidothioate?
The IUPAC name of propan-2-yloxymethyl carbamimidothioate (CID 55288893) is propan-2-yloxymethyl carbamimidothioate.
What is the SMILES notation for propan-2-yloxymethyl carbamimidothioate?
The canonical SMILES for propan-2-yloxymethyl carbamimidothioate is [H]/N=C(\N)SCOC(C)C.
What is the InChIKey of propan-2-yloxymethyl carbamimidothioate?
The InChIKey is JGGFSZCBDJUWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-4(2)8-3-9-5(6)7/h4H,3H2,1-2H3,(H3,6,7).
What are the key properties of propan-2-yloxymethyl carbamimidothioate?
propan-2-yloxymethyl carbamimidothioate has a molecular weight of 148.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxymethyl carbamimidothioate is sourced from PubChem (CID 55288893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).