N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide

C17H25N3O3S — CID 17169527

IUPACN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C17H25N3O3S/c1-5-6-7-15(21)18-17(24)20-19-16(22)13(4)23-14-9-8-11(2)12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24)
InChIKeyAHYVONXBANOTIJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.28
Rot. Bonds6

About N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide (PubChem CID 17169527) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
PubChem CID17169527
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C17H25N3O3S/c1-5-6-7-15(21)18-17(24)20-19-16(22)13(4)23-14-9-8-11(2)12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24)
InChIKeyAHYVONXBANOTIJ-UHFFFAOYSA-N
XLogP2.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
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-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169546
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
CID 17169509
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
CID 17169518
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940374
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
CID 17169576
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide (CID 17169527) is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide?
The InChIKey is AHYVONXBANOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-5-6-7-15(21)18-17(24)20-19-16(22)13(4)23-14-9-8-11(2)12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide?
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide has a molecular weight of 351.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide is sourced from PubChem (CID 17169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).