N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide

C13H10F2N2OS3 — CID 3581206

IUPACN-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(SC(F)F)c1)c1cccs1
InChIInChI=1S/C13H10F2N2OS3/c14-12(15)21-9-4-1-3-8(7-9)16-13(19)17-11(18)10-5-2-6-20-10/h1-7,12H,(H2,16,17,18,19)
InChIKeyLZSKUOWVLOJSBQ-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.19
Rot. Bonds4

About N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 3581206) has the molecular formula C13H10F2N2OS3 and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID3581206
Molecular FormulaC13H10F2N2OS3
Molecular Weight344.43 g/mol
Exact Mass343.99
IUPAC NameN-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(SC(F)F)c1)c1cccs1
InChIInChI=1S/C13H10F2N2OS3/c14-12(15)21-9-4-1-3-8(7-9)16-13(19)17-11(18)10-5-2-6-20-10/h1-7,12H,(H2,16,17,18,19)
InChIKeyLZSKUOWVLOJSBQ-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'}

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Related Compounds

N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
N-[3-(difluoromethylsulfanyl)phenyl]acetamide
CID 4963031
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298748
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
CID 18906305
3-amino-N-[3-(difluoromethylsulfanyl)phenyl]propanamide
CID 119315962
N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 3581206) is N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(SC(F)F)c1)c1cccs1.
What is the InChIKey of N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is LZSKUOWVLOJSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2OS3/c14-12(15)21-9-4-1-3-8(7-9)16-13(19)17-11(18)10-5-2-6-20-10/h1-7,12H,(H2,16,17,18,19).
What are the key properties of N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-(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-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 3581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).