ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid

C12H24N5O3PS — CID 70562189

IUPACethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
SMILESCCOP(=O)(O)N(C)/C(=N/C)NCCSCc1nc[nH]c1C
InChIInChI=1S/C12H24N5O3PS/c1-5-20-21(18,19)17(4)12(13-3)14-6-7-22-8-11-10(2)15-9-16-11/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)(H,18,19)
InChIKeyLEPCRJVSNJIRIX-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.60
Rot. Bonds8

About ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid

ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid (PubChem CID 70562189) has the molecular formula C12H24N5O3PS and a molecular weight of 349.40 g/mol. Its IUPAC name is ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid.

Molecular Properties

Compound Nameethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
PubChem CID70562189
Molecular FormulaC12H24N5O3PS
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC Nameethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
SMILESCCOP(=O)(O)N(C)/C(=N/C)NCCSCc1nc[nH]c1C
InChIInChI=1S/C12H24N5O3PS/c1-5-20-21(18,19)17(4)12(13-3)14-6-7-22-8-11-10(2)15-9-16-11/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)(H,18,19)
InChIKeyLEPCRJVSNJIRIX-UHFFFAOYSA-N
XLogP1.60
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 70562381
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
CID 54134478
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid
CID 57060151
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 119063605

Frequently Asked Questions

What is the IUPAC name of ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid?
The IUPAC name of ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid (CID 70562189) is ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid.
What is the SMILES notation for ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid?
The canonical SMILES for ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid is CCOP(=O)(O)N(C)/C(=N/C)NCCSCc1nc[nH]c1C.
What is the InChIKey of ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid?
The InChIKey is LEPCRJVSNJIRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N5O3PS/c1-5-20-21(18,19)17(4)12(13-3)14-6-7-22-8-11-10(2)15-9-16-11/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)(H,18,19).
What are the key properties of ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid?
ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid has a molecular weight of 349.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid is sourced from PubChem (CID 70562189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).