benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate

C11H13FN2O3S — CID 13367242

IUPACbenzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
SMILESCN(SN(C)C(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C11H13FN2O3S/c1-13(10(12)15)18-14(2)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyHNIKQHBIMQOXCQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.84
Rot. Bonds4

About benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate

benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate (PubChem CID 13367242) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
PubChem CID13367242
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Namebenzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
SMILESCN(SN(C)C(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C11H13FN2O3S/c1-13(10(12)15)18-14(2)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyHNIKQHBIMQOXCQ-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate?
The IUPAC name of benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate (CID 13367242) is benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate?
The canonical SMILES for benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate is CN(SN(C)C(=O)OCc1ccccc1)C(=O)F.
What is the InChIKey of benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate?
The InChIKey is HNIKQHBIMQOXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-13(10(12)15)18-14(2)11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate?
benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate has a molecular weight of 272.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 13367242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).