carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid

C3H8ClN2O2PS — CID 4318478

IUPACcarbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
SMILES[H]/N=C(\N)SCP(=O)(O)CCl
InChIInChI=1S/C3H8ClN2O2PS/c4-1-9(7,8)2-10-3(5)6/h1-2H2,(H3,5,6)(H,7,8)
InChIKeyZPQLQRBKZZQUDT-UHFFFAOYSA-N
MW202.60 g/mol
LogP1.04
Rot. Bonds3

About carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid

carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid (PubChem CID 4318478) has the molecular formula C3H8ClN2O2PS and a molecular weight of 202.60 g/mol. Its IUPAC name is carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid.

Molecular Properties

Compound Namecarbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
PubChem CID4318478
Molecular FormulaC3H8ClN2O2PS
Molecular Weight202.60 g/mol
Exact Mass201.97
IUPAC Namecarbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
SMILES[H]/N=C(\N)SCP(=O)(O)CCl
InChIInChI=1S/C3H8ClN2O2PS/c4-1-9(7,8)2-10-3(5)6/h1-2H2,(H3,5,6)(H,7,8)
InChIKeyZPQLQRBKZZQUDT-UHFFFAOYSA-N
XLogP1.04
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

diethylphosphorylmethyl carbamimidothioate;hydrochloride
CID 2840069
diphenylphosphorylmethyl carbamimidothioate;hydrochloride
CID 16682079
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
(carbamimidoyldisulfanyl)methyl-ethoxyphosphinic acid
CID 3057428
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
methyl carbamimidothioate;methyl dihydrogen phosphate
CID 71427265
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
propan-2-yloxymethyl carbamimidothioate
CID 55288893
chloro carbamimidothioate
CID 18343918
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
CID 65212140
2-methylsulfonylethyl carbamimidothioate
CID 3799956
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664

Frequently Asked Questions

What is the IUPAC name of carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid?
The IUPAC name of carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid (CID 4318478) is carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid.
What is the SMILES notation for carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid?
The canonical SMILES for carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid is [H]/N=C(\N)SCP(=O)(O)CCl.
What is the InChIKey of carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid?
The InChIKey is ZPQLQRBKZZQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClN2O2PS/c4-1-9(7,8)2-10-3(5)6/h1-2H2,(H3,5,6)(H,7,8).
What are the key properties of carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid?
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid has a molecular weight of 202.60 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid is sourced from PubChem (CID 4318478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).