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

C16H23N3O3S — CID 895405

IUPACN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C16H23N3O3S/c1-5-6-14(20)19-16(23)17-11-7-8-12(13(9-11)22-4)18-15(21)10(2)3/h7-10H,5-6H2,1-4H3,(H,18,21)(H2,17,19,20,23)
InChIKeyDHJLJCWUDCZLAT-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.90
Rot. Bonds6

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

N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide (PubChem CID 895405) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide
PubChem CID895405
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C16H23N3O3S/c1-5-6-14(20)19-16(23)17-11-7-8-12(13(9-11)22-4)18-15(21)10(2)3/h7-10H,5-6H2,1-4H3,(H,18,21)(H2,17,19,20,23)
InChIKeyDHJLJCWUDCZLAT-UHFFFAOYSA-N
XLogP2.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.90
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]butanamide?
The IUPAC name of N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide (CID 895405) is N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide is CCCC(=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]butanamide?
The InChIKey is DHJLJCWUDCZLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-6-14(20)19-16(23)17-11-7-8-12(13(9-11)22-4)18-15(21)10(2)3/h7-10H,5-6H2,1-4H3,(H,18,21)(H2,17,19,20,23).
What are the key properties of N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide?
N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]butanamide has a molecular weight of 337.45 g/mol, XLogP of 2.90, 6 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]butanamide is sourced from PubChem (CID 895405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).