N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide

C14H17NOS — CID 11107677

IUPACN-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide
SMILESCNC(=S)c1ccccc1CC1CCC(=O)C1
InChIInChI=1S/C14H17NOS/c1-15-14(17)13-5-3-2-4-11(13)8-10-6-7-12(16)9-10/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKeyMYTLZFKSPPOEFN-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.49
Rot. Bonds3

About N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide

N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide (PubChem CID 11107677) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide
PubChem CID11107677
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameN-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide
SMILESCNC(=S)c1ccccc1CC1CCC(=O)C1
InChIInChI=1S/C14H17NOS/c1-15-14(17)13-5-3-2-4-11(13)8-10-6-7-12(16)9-10/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKeyMYTLZFKSPPOEFN-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide 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-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide?
The IUPAC name of N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide (CID 11107677) is N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide.
What is the SMILES notation for N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide?
The canonical SMILES for N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide is CNC(=S)c1ccccc1CC1CCC(=O)C1.
What is the InChIKey of N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide?
The InChIKey is MYTLZFKSPPOEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-15-14(17)13-5-3-2-4-11(13)8-10-6-7-12(16)9-10/h2-5,10H,6-9H2,1H3,(H,15,17).
What are the key properties of N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide?
N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide has a molecular weight of 247.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-oxocyclopentyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 11107677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).