N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide

C16H22N4O3S — CID 4543574

IUPACN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C16H22N4O3S/c1-2-3-9-13(21)18-16(24)20-19-15(23)11-10-14(22)17-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,22)(H,19,23)(H2,18,20,21,24)
InChIKeyLMUZNARGFVCSFW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.62
Rot. Bonds7

About N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide

N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide (PubChem CID 4543574) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
PubChem CID4543574
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C16H22N4O3S/c1-2-3-9-13(21)18-16(24)20-19-15(23)11-10-14(22)17-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,22)(H,19,23)(H2,18,20,21,24)
InChIKeyLMUZNARGFVCSFW-UHFFFAOYSA-N
XLogP1.62
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.62
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

propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-phenylpentacosanamide
CID 19025260
4-oxo-N-phenyl-4-(2-propanoylhydrazinyl)butanamide
CID 3140697
N-phenylheptatetracontanamide
CID 150503307
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
1-(octanoylamino)-3-phenylurea
CID 5130887
N-[3-(phenylcarbamoylamino)phenyl]pentanamide
CID 51326660

Frequently Asked Questions

What is the IUPAC name of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide (CID 4543574) is N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide?
The InChIKey is LMUZNARGFVCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-3-9-13(21)18-16(24)20-19-15(23)11-10-14(22)17-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,22)(H,19,23)(H2,18,20,21,24).
What are the key properties of N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide?
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide has a molecular weight of 350.44 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide is sourced from PubChem (CID 4543574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).