ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate

C9H11N3O3S — CID 36759158

IUPACethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H11N3O3S/c1-2-15-9(14)12-11-7(13)6-4-3-5-10-8(6)16/h3-5H,2H2,1H3,(H,10,16)(H,11,13)(H,12,14)
InChIKeyJPLOLWKVEPVALP-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.14
Rot. Bonds2

About ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate

ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate (PubChem CID 36759158) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate
PubChem CID36759158
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Nameethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H11N3O3S/c1-2-15-9(14)12-11-7(13)6-4-3-5-10-8(6)16/h3-5H,2H2,1H3,(H,10,16)(H,11,13)(H,12,14)
InChIKeyJPLOLWKVEPVALP-UHFFFAOYSA-N
XLogP1.14
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate?
The IUPAC name of ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate (CID 36759158) is ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate.
What is the SMILES notation for ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate?
The canonical SMILES for ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate is CCOC(=O)NNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate?
The InChIKey is JPLOLWKVEPVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-2-15-9(14)12-11-7(13)6-4-3-5-10-8(6)16/h3-5H,2H2,1H3,(H,10,16)(H,11,13)(H,12,14).
What are the key properties of ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate?
ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate has a molecular weight of 241.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]carbamate is sourced from PubChem (CID 36759158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).