N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide

C15H21N3O2S — CID 2301863

IUPACN-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C15H21N3O2S/c1-2-3-9-13(19)16-15(21)18-17-14(20)11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,20)(H2,16,18,19,21)
InChIKeyRGQPLEIRYJPSCG-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.83
Rot. Bonds6

About N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide

N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide (PubChem CID 2301863) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
PubChem CID2301863
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C15H21N3O2S/c1-2-3-9-13(19)16-15(21)18-17-14(20)11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,20)(H2,16,18,19,21)
InChIKeyRGQPLEIRYJPSCG-UHFFFAOYSA-N
XLogP1.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.83
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

N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide?
The IUPAC name of N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide (CID 2301863) is N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide?
The canonical SMILES for N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1.
What is the InChIKey of N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide?
The InChIKey is RGQPLEIRYJPSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-3-9-13(19)16-15(21)18-17-14(20)11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide?
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide has a molecular weight of 307.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide is sourced from PubChem (CID 2301863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).