N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide

C16H21FN2OS — CID 61119962

IUPACN-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccc(F)cc2)CCCCCC1
InChIInChI=1S/C16H21FN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20)
InChIKeyNQAPQUGSFXOHED-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.86
Rot. Bonds4

About N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide

N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide (PubChem CID 61119962) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
PubChem CID61119962
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccc(F)cc2)CCCCCC1
InChIInChI=1S/C16H21FN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20)
InChIKeyNQAPQUGSFXOHED-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide 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-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide (CID 61119962) is N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide is NC(=S)C1(NC(=O)Cc2ccc(F)cc2)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide?
The InChIKey is NQAPQUGSFXOHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c17-13-7-5-12(6-8-13)11-14(20)19-16(15(18)21)9-3-1-2-4-10-16/h5-8H,1-4,9-11H2,(H2,18,21)(H,19,20).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide?
N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide has a molecular weight of 308.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 61119962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).