N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide

C15H20N2OS — CID 114292397

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)NCC1Cc2ccccc21)C(N)=S
InChIInChI=1S/C15H20N2OS/c1-3-15(2,13(16)19)14(18)17-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyNWCINJVFXFSNFV-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.14
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide (PubChem CID 114292397) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide
PubChem CID114292397
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)NCC1Cc2ccccc21)C(N)=S
InChIInChI=1S/C15H20N2OS/c1-3-15(2,13(16)19)14(18)17-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyNWCINJVFXFSNFV-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide (CID 114292397) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide is CCC(C)(C(=O)NCC1Cc2ccccc21)C(N)=S.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide?
The InChIKey is NWCINJVFXFSNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-3-15(2,13(16)19)14(18)17-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide has a molecular weight of 276.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide is sourced from PubChem (CID 114292397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).