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

C15H13N7O4S — CID 4211299

IUPACN-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C15H13N7O4S/c1-2-21-19-14(18-20-21)17-15(27)16-13(23)12-8-7-11(26-12)9-5-3-4-6-10(9)22(24)25/h3-8H,2H2,1H3,(H2,16,17,19,23,27)
InChIKeyUEXACZLXBPYGJW-UHFFFAOYSA-N
MW387.38 g/mol
LogP1.99
Rot. Bonds5

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

N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 4211299) has the molecular formula C15H13N7O4S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID4211299
Molecular FormulaC15H13N7O4S
Molecular Weight387.38 g/mol
Exact Mass387.07
IUPAC NameN-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C15H13N7O4S/c1-2-21-19-14(18-20-21)17-15(27)16-13(23)12-8-7-11(26-12)9-5-3-4-6-10(9)22(24)25/h3-8H,2H2,1H3,(H2,16,17,19,23,27)
InChIKeyUEXACZLXBPYGJW-UHFFFAOYSA-N
XLogP1.99
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 4211299) is N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is CCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1.
What is the InChIKey of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is UEXACZLXBPYGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O4S/c1-2-21-19-14(18-20-21)17-15(27)16-13(23)12-8-7-11(26-12)9-5-3-4-6-10(9)22(24)25/h3-8H,2H2,1H3,(H2,16,17,19,23,27).
What are the key properties of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4211299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).