N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

C13H11N3O4S — CID 892190

IUPACN-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C13H11N3O4S/c1-8-4-5-9(16(18)19)7-10(8)14-13(21)15-12(17)11-3-2-6-20-11/h2-7H,1H3,(H2,14,15,17,21)
InChIKeyQIQWPRBDWNLCHN-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.62
Rot. Bonds3

About N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 892190) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID892190
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C13H11N3O4S/c1-8-4-5-9(16(18)19)7-10(8)14-13(21)15-12(17)11-3-2-6-20-11/h2-7H,1H3,(H2,14,15,17,21)
InChIKeyQIQWPRBDWNLCHN-UHFFFAOYSA-N
XLogP2.62
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.62
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-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 892190) is N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccco1.
What is the InChIKey of N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is QIQWPRBDWNLCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-8-4-5-9(16(18)19)7-10(8)14-13(21)15-12(17)11-3-2-6-20-11/h2-7H,1H3,(H2,14,15,17,21).
What are the key properties of N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 305.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 892190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).