N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide

C15H15N3O3S — CID 823733

IUPACN-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-13(19)18-15(22)17-11-7-5-10(6-8-11)16-14(20)12-4-3-9-21-12/h3-9H,2H2,1H3,(H,16,20)(H2,17,18,19,22)
InChIKeyDZBYXBSOLISEOO-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide

N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide (PubChem CID 823733) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide
PubChem CID823733
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-13(19)18-15(22)17-11-7-5-10(6-8-11)16-14(20)12-4-3-9-21-12/h3-9H,2H2,1H3,(H,16,20)(H2,17,18,19,22)
InChIKeyDZBYXBSOLISEOO-UHFFFAOYSA-N
XLogP2.75
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide (CID 823733) is N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide?
The InChIKey is DZBYXBSOLISEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-13(19)18-15(22)17-11-7-5-10(6-8-11)16-14(20)12-4-3-9-21-12/h3-9H,2H2,1H3,(H,16,20)(H2,17,18,19,22).
What are the key properties of N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide?
N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 823733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).