N-[3-(propanoylcarbamothioylamino)phenyl]propanamide

C13H17N3O2S — CID 884896

IUPACN-[3-(propanoylcarbamothioylamino)phenyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIInChI=1S/C13H17N3O2S/c1-3-11(17)14-9-6-5-7-10(8-9)15-13(19)16-12(18)4-2/h5-8H,3-4H2,1-2H3,(H,14,17)(H2,15,16,18,19)
InChIKeyULLJSGODQAPBID-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.26
Rot. Bonds4

About N-[3-(propanoylcarbamothioylamino)phenyl]propanamide

N-[3-(propanoylcarbamothioylamino)phenyl]propanamide (PubChem CID 884896) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[3-(propanoylcarbamothioylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(propanoylcarbamothioylamino)phenyl]propanamide
PubChem CID884896
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[3-(propanoylcarbamothioylamino)phenyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIInChI=1S/C13H17N3O2S/c1-3-11(17)14-9-6-5-7-10(8-9)15-13(19)16-12(18)4-2/h5-8H,3-4H2,1-2H3,(H,14,17)(H2,15,16,18,19)
InChIKeyULLJSGODQAPBID-UHFFFAOYSA-N
XLogP2.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(propanoylcarbamothioylamino)phenyl]propanamide?
The IUPAC name of N-[3-(propanoylcarbamothioylamino)phenyl]propanamide (CID 884896) is N-[3-(propanoylcarbamothioylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(propanoylcarbamothioylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(propanoylcarbamothioylamino)phenyl]propanamide is CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1.
What is the InChIKey of N-[3-(propanoylcarbamothioylamino)phenyl]propanamide?
The InChIKey is ULLJSGODQAPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-11(17)14-9-6-5-7-10(8-9)15-13(19)16-12(18)4-2/h5-8H,3-4H2,1-2H3,(H,14,17)(H2,15,16,18,19).
What are the key properties of N-[3-(propanoylcarbamothioylamino)phenyl]propanamide?
N-[3-(propanoylcarbamothioylamino)phenyl]propanamide has a molecular weight of 279.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propanoylcarbamothioylamino)phenyl]propanamide is sourced from PubChem (CID 884896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).