1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide

C12H12F2N2OS2 — CID 80592481

IUPAC1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccccc2SC(F)F)CC1
InChIInChI=1S/C12H12F2N2OS2/c13-11(14)19-8-4-2-1-3-7(8)16-10(17)12(5-6-12)9(15)18/h1-4,11H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyLKKITQANQYOTQM-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.01
Rot. Bonds5

About 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 80592481) has the molecular formula C12H12F2N2OS2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
PubChem CID80592481
Molecular FormulaC12H12F2N2OS2
Molecular Weight302.37 g/mol
Exact Mass302.04
IUPAC Name1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccccc2SC(F)F)CC1
InChIInChI=1S/C12H12F2N2OS2/c13-11(14)19-8-4-2-1-3-7(8)16-10(17)12(5-6-12)9(15)18/h1-4,11H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyLKKITQANQYOTQM-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-carbamothioyl-N-(2-phenylphenyl)cyclopropane-1-carboxamide
CID 80593162
1-carbamothioyl-N-(2-propylphenyl)cyclopropane-1-carboxamide
CID 80589899
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
N-[2-(difluoromethylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432184
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
CID 65225730
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide
CID 80589984
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide (CID 80592481) is 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccccc2SC(F)F)CC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is LKKITQANQYOTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS2/c13-11(14)19-8-4-2-1-3-7(8)16-10(17)12(5-6-12)9(15)18/h1-4,11H,5-6H2,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80592481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).