N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide

C9H19N2O2PS — CID 88784059

IUPACN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)P(=O)(NC)SC(C)CC
InChIInChI=1S/C9H19N2O2PS/c1-6-8(3)15-14(13,10-4)11(5)9(12)7-2/h7-8H,2,6H2,1,3-5H3,(H,10,13)
InChIKeyKIPZAUWTUNEFBF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.49
Rot. Bonds6

About N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide

N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide (PubChem CID 88784059) has the molecular formula C9H19N2O2PS and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
PubChem CID88784059
Molecular FormulaC9H19N2O2PS
Molecular Weight250.30 g/mol
Exact Mass250.09
IUPAC NameN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)P(=O)(NC)SC(C)CC
InChIInChI=1S/C9H19N2O2PS/c1-6-8(3)15-14(13,10-4)11(5)9(12)7-2/h7-8H,2,6H2,1,3-5H3,(H,10,13)
InChIKeyKIPZAUWTUNEFBF-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
CID 57099973
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
CID 54522365
N-[butan-2-ylsulfanyl(ethylamino)phosphoryl]-N-ethylformamide
CID 54113607
N-ethyl-N-sulfanylprop-2-enamide
CID 154365527
N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
CID 54321009
S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate
CID 54293744
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
CID 23496741
N,2-dimethyl-3-[methyl(prop-2-enoyl)amino]propanamide
CID 106915065
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
N-[2-(dimethylamino)pentan-3-yl]prop-2-enamide
CID 87997510
N,N-bis(pent-4-en-2-yl)prop-2-enamide
CID 88606180
N-methyl-N-[methylamino(2-methylpropylsulfanyl)phosphoryl]heptanamide
CID 88783800

Frequently Asked Questions

What is the IUPAC name of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide?
The IUPAC name of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide (CID 88784059) is N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide?
The canonical SMILES for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide is C=CC(=O)N(C)P(=O)(NC)SC(C)CC.
What is the InChIKey of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide?
The InChIKey is KIPZAUWTUNEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O2PS/c1-6-8(3)15-14(13,10-4)11(5)9(12)7-2/h7-8H,2,6H2,1,3-5H3,(H,10,13).
What are the key properties of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide?
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide has a molecular weight of 250.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide is sourced from PubChem (CID 88784059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).