2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate

C11H19N3O4S — CID 87927807

IUPAC2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)COC(=O)NC(CS(C)=O)C(=O)NCC#N
InChIInChI=1S/C11H19N3O4S/c1-8(2)6-18-11(16)14-9(7-19(3)17)10(15)13-5-4-12/h8-9H,5-7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyVFMSEJHAHUCOLB-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.24
Rot. Bonds7

About 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate

2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate (PubChem CID 87927807) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate
PubChem CID87927807
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)COC(=O)NC(CS(C)=O)C(=O)NCC#N
InChIInChI=1S/C11H19N3O4S/c1-8(2)6-18-11(16)14-9(7-19(3)17)10(15)13-5-4-12/h8-9H,5-7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyVFMSEJHAHUCOLB-UHFFFAOYSA-N
XLogP-0.24
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate (CID 87927807) is 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate is CC(C)COC(=O)NC(CS(C)=O)C(=O)NCC#N.
What is the InChIKey of 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VFMSEJHAHUCOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-8(2)6-18-11(16)14-9(7-19(3)17)10(15)13-5-4-12/h8-9H,5-7H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate?
2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate has a molecular weight of 289.36 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-(cyanomethylamino)-3-methylsulfinyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87927807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).