N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

C15H11N3O5S — CID 3912695

IUPACN-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O5S/c19-14(9-5-6-12-13(7-9)23-8-22-12)17-15(24)16-10-3-1-2-4-11(10)18(20)21/h1-7H,8H2,(H2,16,17,19,24)
InChIKeySSSAZYFKKYHRAU-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.45
Rot. Bonds3

About N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3912695) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3912695
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC NameN-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O5S/c19-14(9-5-6-12-13(7-9)23-8-22-12)17-15(24)16-10-3-1-2-4-11(10)18(20)21/h1-7H,8H2,(H2,16,17,19,24)
InChIKeySSSAZYFKKYHRAU-UHFFFAOYSA-N
XLogP2.45
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.45
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-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2954096
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3912695) is N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SSSAZYFKKYHRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-14(9-5-6-12-13(7-9)23-8-22-12)17-15(24)16-10-3-1-2-4-11(10)18(20)21/h1-7H,8H2,(H2,16,17,19,24).
What are the key properties of N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 345.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3912695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).