[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid

C13H17FN2O3S2 — CID 150861581

IUPAC[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid
SMILESCSc1c(C)cc(CN(SN(C)C(=O)O)C(=O)F)cc1C
InChIInChI=1S/C13H17FN2O3S2/c1-8-5-10(6-9(2)11(8)20-4)7-16(12(14)17)21-15(3)13(18)19/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyKSDJQWSHVABGSE-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.09
Rot. Bonds5

About [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid

[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid (PubChem CID 150861581) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid.

Molecular Properties

Compound Name[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid
PubChem CID150861581
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid
SMILESCSc1c(C)cc(CN(SN(C)C(=O)O)C(=O)F)cc1C
InChIInChI=1S/C13H17FN2O3S2/c1-8-5-10(6-9(2)11(8)20-4)7-16(12(14)17)21-15(3)13(18)19/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyKSDJQWSHVABGSE-UHFFFAOYSA-N
XLogP4.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
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 [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid?
The IUPAC name of [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid (CID 150861581) is [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid.
What is the SMILES notation for [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid?
The canonical SMILES for [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid is CSc1c(C)cc(CN(SN(C)C(=O)O)C(=O)F)cc1C.
What is the InChIKey of [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid?
The InChIKey is KSDJQWSHVABGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c1-8-5-10(6-9(2)11(8)20-4)7-16(12(14)17)21-15(3)13(18)19/h5-6H,7H2,1-4H3,(H,18,19).
What are the key properties of [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid?
[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid has a molecular weight of 332.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid is sourced from PubChem (CID 150861581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).