ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate

C13H16BrFN4O4S — CID 170558351

IUPACethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NSc1cc(Br)cc(C(=O)NC(C)CF)n1
InChIInChI=1S/C13H16BrFN4O4S/c1-3-23-13(22)18-12(21)19-24-10-5-8(14)4-9(17-10)11(20)16-7(2)6-15/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H2,18,19,21,22)
InChIKeyWYVIDZYVSCSJLD-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.39
Rot. Bonds6

About ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate

ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate (PubChem CID 170558351) has the molecular formula C13H16BrFN4O4S and a molecular weight of 423.26 g/mol. Its IUPAC name is ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate
PubChem CID170558351
Molecular FormulaC13H16BrFN4O4S
Molecular Weight423.26 g/mol
Exact Mass422.01
IUPAC Nameethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NSc1cc(Br)cc(C(=O)NC(C)CF)n1
InChIInChI=1S/C13H16BrFN4O4S/c1-3-23-13(22)18-12(21)19-24-10-5-8(14)4-9(17-10)11(20)16-7(2)6-15/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H2,18,19,21,22)
InChIKeyWYVIDZYVSCSJLD-UHFFFAOYSA-N
XLogP2.39
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate?
The IUPAC name of ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate (CID 170558351) is ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate is CCOC(=O)NC(=O)NSc1cc(Br)cc(C(=O)NC(C)CF)n1.
What is the InChIKey of ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate?
The InChIKey is WYVIDZYVSCSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4O4S/c1-3-23-13(22)18-12(21)19-24-10-5-8(14)4-9(17-10)11(20)16-7(2)6-15/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H2,18,19,21,22).
What are the key properties of ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate?
ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate has a molecular weight of 423.26 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate is sourced from PubChem (CID 170558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).