N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C11H12N2OS — CID 66394762

IUPACN-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C11H12N2OS/c12-10(15)6-13-11(14)9-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H2,12,15)(H,13,14)
InChIKeyRLCYXGVSZCKJNN-UHFFFAOYSA-N
MW220.30 g/mol
LogP0.73
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66394762) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66394762
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameN-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C11H12N2OS/c12-10(15)6-13-11(14)9-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H2,12,15)(H,13,14)
InChIKeyRLCYXGVSZCKJNN-UHFFFAOYSA-N
XLogP0.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-[(2-hydroxycyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394395
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-[(4-hydroxycyclohexyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106122427
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66394762) is N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is NC(=S)CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is RLCYXGVSZCKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c12-10(15)6-13-11(14)9-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H2,12,15)(H,13,14).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 220.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).