4-(furan-2-ylmethylcarbamothioylamino)benzamide

C13H13N3O2S — CID 971328

IUPAC4-(furan-2-ylmethylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C13H13N3O2S/c14-12(17)9-3-5-10(6-4-9)16-13(19)15-8-11-2-1-7-18-11/h1-7H,8H2,(H2,14,17)(H2,15,16,19)
InChIKeyBDXKIAHSGCFSPQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.87
Rot. Bonds4

About 4-(furan-2-ylmethylcarbamothioylamino)benzamide

4-(furan-2-ylmethylcarbamothioylamino)benzamide (PubChem CID 971328) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(furan-2-ylmethylcarbamothioylamino)benzamide.

Molecular Properties

Compound Name4-(furan-2-ylmethylcarbamothioylamino)benzamide
PubChem CID971328
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-(furan-2-ylmethylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C13H13N3O2S/c14-12(17)9-3-5-10(6-4-9)16-13(19)15-8-11-2-1-7-18-11/h1-7H,8H2,(H2,14,17)(H2,15,16,19)
InChIKeyBDXKIAHSGCFSPQ-UHFFFAOYSA-N
XLogP1.87
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(furan-2-ylmethylcarbamothioylamino)benzamide 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 4-(furan-2-ylmethylcarbamothioylamino)benzamide?
The IUPAC name of 4-(furan-2-ylmethylcarbamothioylamino)benzamide (CID 971328) is 4-(furan-2-ylmethylcarbamothioylamino)benzamide.
What is the SMILES notation for 4-(furan-2-ylmethylcarbamothioylamino)benzamide?
The canonical SMILES for 4-(furan-2-ylmethylcarbamothioylamino)benzamide is NC(=O)c1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethylcarbamothioylamino)benzamide?
The InChIKey is BDXKIAHSGCFSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-12(17)9-3-5-10(6-4-9)16-13(19)15-8-11-2-1-7-18-11/h1-7H,8H2,(H2,14,17)(H2,15,16,19).
What are the key properties of 4-(furan-2-ylmethylcarbamothioylamino)benzamide?
4-(furan-2-ylmethylcarbamothioylamino)benzamide has a molecular weight of 275.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylcarbamothioylamino)benzamide is sourced from PubChem (CID 971328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).