2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide

C15H19BrN3O3PS — CID 24841656

IUPAC2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCNP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H18N3O3PS.BrH/c16-15(17)23-12-11-18-22(19,20-13-7-3-1-4-8-13)21-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H3,16,17)(H,18,19);1H
InChIKeyXDVFXAIHDTZNPG-UHFFFAOYSA-N
MW432.28 g/mol
LogP4.05
Rot. Bonds8

About 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide

2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide (PubChem CID 24841656) has the molecular formula C15H19BrN3O3PS and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide
PubChem CID24841656
Molecular FormulaC15H19BrN3O3PS
Molecular Weight432.28 g/mol
Exact Mass431.01
IUPAC Name2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCNP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H18N3O3PS.BrH/c16-15(17)23-12-11-18-22(19,20-13-7-3-1-4-8-13)21-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H3,16,17)(H,18,19);1H
InChIKeyXDVFXAIHDTZNPG-UHFFFAOYSA-N
XLogP4.05
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(diphenoxyphosphorylamino)ethyldisulfanyl]ethyl]acetamide
CID 140893873
N-diphenoxyphosphoryl-2-phenylethanamine
CID 26793774
4-(diphenoxyphosphorylamino)butanoic acid
CID 164912358
diphenylphosphorylmethyl carbamimidothioate;hydrochloride
CID 16682079
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
benzyl carbamimidothioate;hydron;iodide
CID 174804173
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
CID 36522087
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479

Frequently Asked Questions

What is the IUPAC name of 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide?
The IUPAC name of 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide (CID 24841656) is 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCNP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide?
The InChIKey is XDVFXAIHDTZNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N3O3PS.BrH/c16-15(17)23-12-11-18-22(19,20-13-7-3-1-4-8-13)21-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H3,16,17)(H,18,19);1H.
What are the key properties of 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide?
2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide has a molecular weight of 432.28 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 24841656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).