N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide

C18H19N3O2S — CID 3555573

IUPACN-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-13-7-10-15(11-8-13)17(23)20-21-18(24)19-16(22)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyOOXCIVAGJWZOBZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.26
Rot. Bonds4

About N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide

N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide (PubChem CID 3555573) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
PubChem CID3555573
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c1-13-7-10-15(11-8-13)17(23)20-21-18(24)19-16(22)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyOOXCIVAGJWZOBZ-UHFFFAOYSA-N
XLogP2.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
CID 5089948
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 916916

Frequently Asked Questions

What is the IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide (CID 3555573) is N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide is Cc1ccc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The InChIKey is OOXCIVAGJWZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-7-10-15(11-8-13)17(23)20-21-18(24)19-16(22)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,23)(H2,19,21,22,24).
What are the key properties of N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide has a molecular weight of 341.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 3555573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).