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

C12H14N2OS — CID 66396706

IUPACN-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)CCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C12H14N2OS/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H2,13,16)(H,14,15)
InChIKeyCPNJYCFJSDYIQJ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.12
Rot. Bonds4

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

N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66396706) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66396706
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=S)CCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C12H14N2OS/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H2,13,16)(H,14,15)
InChIKeyCPNJYCFJSDYIQJ-UHFFFAOYSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.12
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-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397239
N-(5-amino-5-sulfanylidenepentyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106892938
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66396706) is N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is NC(=S)CCNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is CPNJYCFJSDYIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 234.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).