1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C23H30N5O3PS — CID 12926603

IUPAC1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30N5O3PS/c1-19-22(27-18-26-19)17-33-14-13-25-23(24-2)28-32(29,30-15-20-9-5-3-6-10-20)31-16-21-11-7-4-8-12-21/h3-12,18H,13-17H2,1-2H3,(H,26,27)(H2,24,25,28,29)
InChIKeyJNIZZUYHDUWKGQ-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.66
Rot. Bonds12

About 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 12926603) has the molecular formula C23H30N5O3PS and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID12926603
Molecular FormulaC23H30N5O3PS
Molecular Weight487.57 g/mol
Exact Mass487.18
IUPAC Name1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30N5O3PS/c1-19-22(27-18-26-19)17-33-14-13-25-23(24-2)28-32(29,30-15-20-9-5-3-6-10-20)31-16-21-11-7-4-8-12-21/h3-12,18H,13-17H2,1-2H3,(H,26,27)(H2,24,25,28,29)
InChIKeyJNIZZUYHDUWKGQ-UHFFFAOYSA-N
XLogP4.66
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzhydryl 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl ether
CID 1822600
bis(4-fluorophenyl)methyl 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl ether
CID 3076444
N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid
CID 12926604
1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 15595242
N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid
CID 21162064
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4-phenylmethoxy-1H-pyrimidin-6-one
CID 21314774
N-cyano-N'-(beta-hydroxyphenethyl)-N"-{2-[(5-methyl-4-imidazolyl)methylthio]ethyl}guanidine
CID 53692780
N-[N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid
CID 53759509
(2-benzylphenoxy)-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
CID 53900631
2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-[phenoxy(phenylmethoxy)phosphoryl]guanidine
CID 53938090
1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 53946277
[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid
CID 54048312

Frequently Asked Questions

What is the IUPAC name of 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 12926603) is 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is JNIZZUYHDUWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N5O3PS/c1-19-22(27-18-26-19)17-33-14-13-25-23(24-2)28-32(29,30-15-20-9-5-3-6-10-20)31-16-21-11-7-4-8-12-21/h3-12,18H,13-17H2,1-2H3,(H,26,27)(H2,24,25,28,29).
What are the key properties of 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 487.57 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(phenylmethoxy)phosphoryl-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 12926603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).