N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide

C17H25N3O3S — CID 2231276

IUPACN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C17H25N3O3S/c1-5-6-7-15(21)20-17(24)18-12-8-9-13(14(10-12)23-4)19-16(22)11(2)3/h8-11H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24)
InChIKeyDXIIBMMGZHRVDL-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.29
Rot. Bonds7

About N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide

N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide (PubChem CID 2231276) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
PubChem CID2231276
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C17H25N3O3S/c1-5-6-7-15(21)20-17(24)18-12-8-9-13(14(10-12)23-4)19-16(22)11(2)3/h8-11H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24)
InChIKeyDXIIBMMGZHRVDL-UHFFFAOYSA-N
XLogP3.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.29
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-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide (CID 2231276) is N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide?
The InChIKey is DXIIBMMGZHRVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-5-6-7-15(21)20-17(24)18-12-8-9-13(14(10-12)23-4)19-16(22)11(2)3/h8-11H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide?
N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide has a molecular weight of 351.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 2231276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).