diethylphosphorylmethyl carbamimidothioate;hydrochloride

C6H16ClN2OPS — CID 2840069

IUPACdiethylphosphorylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCP(=O)(CC)CC
InChIInChI=1S/C6H15N2OPS.ClH/c1-3-10(9,4-2)5-11-6(7)8;/h3-5H2,1-2H3,(H3,7,8);1H
InChIKeyZKMMVGIOOMLFEV-UHFFFAOYSA-N
MW230.70 g/mol
LogP2.40
Rot. Bonds4

About diethylphosphorylmethyl carbamimidothioate;hydrochloride

diethylphosphorylmethyl carbamimidothioate;hydrochloride (PubChem CID 2840069) has the molecular formula C6H16ClN2OPS and a molecular weight of 230.70 g/mol. Its IUPAC name is diethylphosphorylmethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namediethylphosphorylmethyl carbamimidothioate;hydrochloride
PubChem CID2840069
Molecular FormulaC6H16ClN2OPS
Molecular Weight230.70 g/mol
Exact Mass230.04
IUPAC Namediethylphosphorylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCP(=O)(CC)CC
InChIInChI=1S/C6H15N2OPS.ClH/c1-3-10(9,4-2)5-11-6(7)8;/h3-5H2,1-2H3,(H3,7,8);1H
InChIKeyZKMMVGIOOMLFEV-UHFFFAOYSA-N
XLogP2.40
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478
diphenylphosphorylmethyl carbamimidothioate;hydrochloride
CID 16682079
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-ethylsulfinylethyl carbamimidothioate
CID 2054872
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
CID 3057428
propoxymethyl carbamimidothioate
CID 55288894
2-methylsulfonylethyl carbamimidothioate
CID 3799956
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
3-ethoxypropyl carbamimidothioate
CID 65212394
propan-2-yloxymethyl carbamimidothioate
CID 55288893
2,2-dimethoxyethyl carbamimidothioate
CID 81090659

Frequently Asked Questions

What is the IUPAC name of diethylphosphorylmethyl carbamimidothioate;hydrochloride?
The IUPAC name of diethylphosphorylmethyl carbamimidothioate;hydrochloride (CID 2840069) is diethylphosphorylmethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for diethylphosphorylmethyl carbamimidothioate;hydrochloride?
The canonical SMILES for diethylphosphorylmethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCP(=O)(CC)CC.
What is the InChIKey of diethylphosphorylmethyl carbamimidothioate;hydrochloride?
The InChIKey is ZKMMVGIOOMLFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N2OPS.ClH/c1-3-10(9,4-2)5-11-6(7)8;/h3-5H2,1-2H3,(H3,7,8);1H.
What are the key properties of diethylphosphorylmethyl carbamimidothioate;hydrochloride?
diethylphosphorylmethyl carbamimidothioate;hydrochloride has a molecular weight of 230.70 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylphosphorylmethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 2840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).