N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

C15H10FN3O5S — CID 4030759

IUPACN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10FN3O5S/c16-10-3-2-9(6-11(10)19(21)22)17-15(25)18-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H2,17,18,20,25)
InChIKeyMOYOOXIAHPPMNM-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.59
Rot. Bonds3

About N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4030759) has the molecular formula C15H10FN3O5S and a molecular weight of 363.33 g/mol. Its IUPAC name is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4030759
Molecular FormulaC15H10FN3O5S
Molecular Weight363.33 g/mol
Exact Mass363.03
IUPAC NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10FN3O5S/c16-10-3-2-9(6-11(10)19(21)22)17-15(25)18-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H2,17,18,20,25)
InChIKeyMOYOOXIAHPPMNM-UHFFFAOYSA-N
XLogP2.59
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4030759) is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MOYOOXIAHPPMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O5S/c16-10-3-2-9(6-11(10)19(21)22)17-15(25)18-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H2,17,18,20,25).
What are the key properties of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 363.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4030759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).