S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate

C12H23N2O4PS2 — CID 54293744

IUPACS-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate
SMILESCCCSC(=O)C(=O)N(C)P(=O)(SC(C)CC)N(C)C=O
InChIInChI=1S/C12H23N2O4PS2/c1-6-8-20-12(17)11(16)14(5)19(18,13(4)9-15)21-10(3)7-2/h9-10H,6-8H2,1-5H3
InChIKeyRZIFIBTWYQDYCU-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.84
Rot. Bonds8

About S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate

S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate (PubChem CID 54293744) has the molecular formula C12H23N2O4PS2 and a molecular weight of 354.43 g/mol. Its IUPAC name is S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate.

Molecular Properties

Compound NameS-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate
PubChem CID54293744
Molecular FormulaC12H23N2O4PS2
Molecular Weight354.43 g/mol
Exact Mass354.08
IUPAC NameS-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate
SMILESCCCSC(=O)C(=O)N(C)P(=O)(SC(C)CC)N(C)C=O
InChIInChI=1S/C12H23N2O4PS2/c1-6-8-20-12(17)11(16)14(5)19(18,13(4)9-15)21-10(3)7-2/h9-10H,6-8H2,1-5H3
InChIKeyRZIFIBTWYQDYCU-UHFFFAOYSA-N
XLogP2.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate with MolForge

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Related Compounds

N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
CID 54321009
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
CID 88784059
S-propyl N,N-dimethylcarbamothioate
CID 13228568
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-propylformamide
CID 117061132
N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]formamide
CID 20551318
N-[butan-2-ylsulfanyl(ethylamino)phosphoryl]-N-ethylformamide
CID 54113607
N-[butan-2-ylsulfanyl(methyl)phosphinothioyl]-N-ethylformamide
CID 117061131
bis(propylsulfanyl)methanone
CID 536266
S-propyl carbamothioate;dihydrochloride
CID 88720488
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid
CID 88776343
2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
CID 13343966

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate?
The IUPAC name of S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate (CID 54293744) is S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate.
What is the SMILES notation for S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate?
The canonical SMILES for S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate is CCCSC(=O)C(=O)N(C)P(=O)(SC(C)CC)N(C)C=O.
What is the InChIKey of S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate?
The InChIKey is RZIFIBTWYQDYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O4PS2/c1-6-8-20-12(17)11(16)14(5)19(18,13(4)9-15)21-10(3)7-2/h9-10H,6-8H2,1-5H3.
What are the key properties of S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate?
S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate has a molecular weight of 354.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate is sourced from PubChem (CID 54293744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).