N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide

C16H23N3O3S — CID 2178904

IUPACN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC
InChIInChI=1S/C16H23N3O3S/c1-4-6-7-15(21)18-12-9-8-11(10-13(12)22-3)17-16(23)19-14(20)5-2/h8-10H,4-7H2,1-3H3,(H,18,21)(H2,17,19,20,23)
InChIKeyOIGAHDLOWDEUNQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.05
Rot. Bonds7

About N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide

N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide (PubChem CID 2178904) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide
PubChem CID2178904
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC
InChIInChI=1S/C16H23N3O3S/c1-4-6-7-15(21)18-12-9-8-11(10-13(12)22-3)17-16(23)19-14(20)5-2/h8-10H,4-7H2,1-3H3,(H,18,21)(H2,17,19,20,23)
InChIKeyOIGAHDLOWDEUNQ-UHFFFAOYSA-N
XLogP3.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.05
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-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide?
The IUPAC name of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide (CID 2178904) is N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide.
What is the SMILES notation for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide?
The canonical SMILES for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC.
What is the InChIKey of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide?
The InChIKey is OIGAHDLOWDEUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-4-6-7-15(21)18-12-9-8-11(10-13(12)22-3)17-16(23)19-14(20)5-2/h8-10H,4-7H2,1-3H3,(H,18,21)(H2,17,19,20,23).
What are the key properties of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide?
N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide has a molecular weight of 337.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]pentanamide is sourced from PubChem (CID 2178904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).