N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C17H10F6N2O3S — CID 4273653

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F6N2O3S/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(29)25-14(26)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,24,25,26,29)
InChIKeyZPFJVDMPQKWYEC-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.58
Rot. Bonds2

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4273653) has the molecular formula C17H10F6N2O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4273653
Molecular FormulaC17H10F6N2O3S
Molecular Weight436.33 g/mol
Exact Mass436.03
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F6N2O3S/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(29)25-14(26)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,24,25,26,29)
InChIKeyZPFJVDMPQKWYEC-UHFFFAOYSA-N
XLogP4.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.58
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-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2954096

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4273653) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZPFJVDMPQKWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O3S/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(29)25-14(26)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,24,25,26,29).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.33 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4273653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).