[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid

C10H11N3O4S — CID 88728705

IUPAC[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid
SMILESC=CCOC(=O)N(NC(=O)O)Sc1ccccn1
InChIInChI=1S/C10H11N3O4S/c1-2-7-17-10(16)13(12-9(14)15)18-8-5-3-4-6-11-8/h2-6,12H,1,7H2,(H,14,15)
InChIKeyHSGSFFBLPAJQJK-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.90
Rot. Bonds4

About [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid

[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid (PubChem CID 88728705) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid.

Molecular Properties

Compound Name[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid
PubChem CID88728705
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid
SMILESC=CCOC(=O)N(NC(=O)O)Sc1ccccn1
InChIInChI=1S/C10H11N3O4S/c1-2-7-17-10(16)13(12-9(14)15)18-8-5-3-4-6-11-8/h2-6,12H,1,7H2,(H,14,15)
InChIKeyHSGSFFBLPAJQJK-UHFFFAOYSA-N
XLogP1.90
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid?
The IUPAC name of [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid (CID 88728705) is [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid.
What is the SMILES notation for [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid?
The canonical SMILES for [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid is C=CCOC(=O)N(NC(=O)O)Sc1ccccn1.
What is the InChIKey of [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid?
The InChIKey is HSGSFFBLPAJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-2-7-17-10(16)13(12-9(14)15)18-8-5-3-4-6-11-8/h2-6,12H,1,7H2,(H,14,15).
What are the key properties of [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid?
[prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid has a molecular weight of 269.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [prop-2-enoxycarbonyl(pyridin-2-ylsulfanyl)amino]carbamic acid is sourced from PubChem (CID 88728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).