N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide

C13H11N3O4S — CID 702089

IUPACN-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(21)14-8-11-2-1-7-20-11/h1-7H,8H2,(H2,14,15,17,21)
InChIKeyVKDNHTHTZNCNNS-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.99
Rot. Bonds4

About N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide

N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide (PubChem CID 702089) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
PubChem CID702089
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(21)14-8-11-2-1-7-20-11/h1-7H,8H2,(H2,14,15,17,21)
InChIKeyVKDNHTHTZNCNNS-UHFFFAOYSA-N
XLogP1.99
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide?
The IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide (CID 702089) is N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide is O=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide?
The InChIKey is VKDNHTHTZNCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(21)14-8-11-2-1-7-20-11/h1-7H,8H2,(H2,14,15,17,21).
What are the key properties of N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide?
N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide has a molecular weight of 305.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide is sourced from PubChem (CID 702089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).