N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide

C20H23N3O3S — CID 2184986

IUPACN-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)c1
InChIInChI=1S/C20H23N3O3S/c1-3-12-26-17-7-5-6-14(13-17)19(25)23-20(27)22-16-10-8-15(9-11-16)21-18(24)4-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyQAABCNOMJFSHQL-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.95
Rot. Bonds7

About N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 2184986) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID2184986
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)c1
InChIInChI=1S/C20H23N3O3S/c1-3-12-26-17-7-5-6-14(13-17)19(25)23-20(27)22-16-10-8-15(9-11-16)21-18(24)4-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyQAABCNOMJFSHQL-UHFFFAOYSA-N
XLogP3.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide (CID 2184986) is N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)c1.
What is the InChIKey of N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is QAABCNOMJFSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-12-26-17-7-5-6-14(13-17)19(25)23-20(27)22-16-10-8-15(9-11-16)21-18(24)4-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 385.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 2184986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).