N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide

C16H22N4O3S — CID 4925761

IUPACN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C16H22N4O3S/c1-3-5-6-14(22)18-16(24)20-19-15(23)11-7-9-12(10-8-11)17-13(21)4-2/h7-10H,3-6H2,1-2H3,(H,17,21)(H,19,23)(H2,18,20,22,24)
InChIKeyLTNJVFGMXBVBFP-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.86
Rot. Bonds6

About N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide

N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide (PubChem CID 4925761) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
PubChem CID4925761
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC)cc1
InChIInChI=1S/C16H22N4O3S/c1-3-5-6-14(22)18-16(24)20-19-15(23)11-7-9-12(10-8-11)17-13(21)4-2/h7-10H,3-6H2,1-2H3,(H,17,21)(H,19,23)(H2,18,20,22,24)
InChIKeyLTNJVFGMXBVBFP-UHFFFAOYSA-N
XLogP1.86
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
CID 4930340
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide (CID 4925761) is N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC)cc1.
What is the InChIKey of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide?
The InChIKey is LTNJVFGMXBVBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-5-6-14(22)18-16(24)20-19-15(23)11-7-9-12(10-8-11)17-13(21)4-2/h7-10H,3-6H2,1-2H3,(H,17,21)(H,19,23)(H2,18,20,22,24).
What are the key properties of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide?
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide has a molecular weight of 350.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide is sourced from PubChem (CID 4925761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).