diphenylphosphorylmethyl carbamimidothioate;hydrochloride

C14H16ClN2OPS — CID 16682079

IUPACdiphenylphosphorylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H15N2OPS.ClH/c15-14(16)19-11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H,11H2,(H3,15,16);1H
InChIKeyBTRNDXBAUDLQKH-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.01
Rot. Bonds4

About diphenylphosphorylmethyl carbamimidothioate;hydrochloride

diphenylphosphorylmethyl carbamimidothioate;hydrochloride (PubChem CID 16682079) has the molecular formula C14H16ClN2OPS and a molecular weight of 326.79 g/mol. Its IUPAC name is diphenylphosphorylmethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namediphenylphosphorylmethyl carbamimidothioate;hydrochloride
PubChem CID16682079
Molecular FormulaC14H16ClN2OPS
Molecular Weight326.79 g/mol
Exact Mass326.04
IUPAC Namediphenylphosphorylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H15N2OPS.ClH/c15-14(16)19-11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H,11H2,(H3,15,16);1H
InChIKeyBTRNDXBAUDLQKH-UHFFFAOYSA-N
XLogP3.01
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.01
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

diethylphosphorylmethyl carbamimidothioate;hydrochloride
CID 2840069
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate
CID 59497830
2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide
CID 24841656
diphenylphosphorylmethanimidamide
CID 118169185
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
ethylbenzene;ethyl carbamimidothioate
CID 142078509
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
(2-bromophenyl)methyl carbamimidothioate
CID 8830113

Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylmethyl carbamimidothioate;hydrochloride?
The IUPAC name of diphenylphosphorylmethyl carbamimidothioate;hydrochloride (CID 16682079) is diphenylphosphorylmethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for diphenylphosphorylmethyl carbamimidothioate;hydrochloride?
The canonical SMILES for diphenylphosphorylmethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylphosphorylmethyl carbamimidothioate;hydrochloride?
The InChIKey is BTRNDXBAUDLQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2OPS.ClH/c15-14(16)19-11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H,11H2,(H3,15,16);1H.
What are the key properties of diphenylphosphorylmethyl carbamimidothioate;hydrochloride?
diphenylphosphorylmethyl carbamimidothioate;hydrochloride has a molecular weight of 326.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylmethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 16682079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).