N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide

C16H26N3O2PS — CID 57099973

IUPACN'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
SMILESCCC(C)SP(=O)(NC)N(/C=N/c1ccc(C(C)=O)cc1)CC
InChIInChI=1S/C16H26N3O2PS/c1-6-13(3)23-22(21,17-5)19(7-2)12-18-16-10-8-15(9-11-16)14(4)20/h8-13H,6-7H2,1-5H3,(H,17,21)/b18-12+
InChIKeyKYOPSQNWVKNRNM-LDADJPATSA-N
MW355.44 g/mol
LogP4.73
Rot. Bonds9

About N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide

N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide (PubChem CID 57099973) has the molecular formula C16H26N3O2PS and a molecular weight of 355.44 g/mol. Its IUPAC name is N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
PubChem CID57099973
Molecular FormulaC16H26N3O2PS
Molecular Weight355.44 g/mol
Exact Mass355.15
IUPAC NameN'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
SMILESCCC(C)SP(=O)(NC)N(/C=N/c1ccc(C(C)=O)cc1)CC
InChIInChI=1S/C16H26N3O2PS/c1-6-13(3)23-22(21,17-5)19(7-2)12-18-16-10-8-15(9-11-16)14(4)20/h8-13H,6-7H2,1-5H3,(H,17,21)/b18-12+
InChIKeyKYOPSQNWVKNRNM-LDADJPATSA-N
XLogP4.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
CID 70591889
1-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]ethanone
CID 4017717
4-[[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]amino]-N,N-diethylbenzamide
CID 9326771
3-(4-acetylphenyl)-1-ethyl-1-propan-2-ylurea
CID 61346463
1-[4-[[4-[ethyl(methyl)amino]phenyl]diazenyl]phenyl]ethanone
CID 3287675
1-[4-(1-fluoropropyl)phenyl]ethanone
CID 84614625
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337
4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
1-[4-[[4-[[4-(ethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216733
1-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]ethanone
CID 114468361
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
CID 54522365

Frequently Asked Questions

What is the IUPAC name of N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide?
The IUPAC name of N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide (CID 57099973) is N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide.
What is the SMILES notation for N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide?
The canonical SMILES for N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide is CCC(C)SP(=O)(NC)N(/C=N/c1ccc(C(C)=O)cc1)CC.
What is the InChIKey of N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide?
The InChIKey is KYOPSQNWVKNRNM-LDADJPATSA-N. The full InChI is InChI=1S/C16H26N3O2PS/c1-6-13(3)23-22(21,17-5)19(7-2)12-18-16-10-8-15(9-11-16)14(4)20/h8-13H,6-7H2,1-5H3,(H,17,21)/b18-12+.
What are the key properties of N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide?
N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide has a molecular weight of 355.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide is sourced from PubChem (CID 57099973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).