N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide

C13H10F2N2OS3 — CID 726533

IUPACN-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(SC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H10F2N2OS3/c14-12(15)21-9-5-3-8(4-6-9)16-13(19)17-11(18)10-2-1-7-20-10/h1-7,12H,(H2,16,17,18,19)
InChIKeySHFJLDPXHQDEAL-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.19
Rot. Bonds4

About N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 726533) has the molecular formula C13H10F2N2OS3 and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID726533
Molecular FormulaC13H10F2N2OS3
Molecular Weight344.43 g/mol
Exact Mass343.99
IUPAC NameN-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(SC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H10F2N2OS3/c14-12(15)21-9-5-3-8(4-6-9)16-13(19)17-11(18)10-2-1-7-20-10/h1-7,12H,(H2,16,17,18,19)
InChIKeySHFJLDPXHQDEAL-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide 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-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 726533) is N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(SC(F)F)cc1)c1cccs1.
What is the InChIKey of N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is SHFJLDPXHQDEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2OS3/c14-12(15)21-9-5-3-8(4-6-9)16-13(19)17-11(18)10-2-1-7-20-10/h1-7,12H,(H2,16,17,18,19).
What are the key properties of N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 726533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).