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

C17H25N3O3S — CID 17169525

IUPACN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)CC(C)C)cc1C
InChIInChI=1S/C17H25N3O3S/c1-10(2)8-15(21)18-17(24)20-19-16(22)13(5)23-14-7-6-11(3)12(4)9-14/h6-7,9-10,13H,8H2,1-5H3,(H,19,22)(H2,18,20,21,24)
InChIKeyVEDBNLYJUHUCRW-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.14
Rot. Bonds5

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

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide (PubChem CID 17169525) 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]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
PubChem CID17169525
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)CC(C)C)cc1C
InChIInChI=1S/C17H25N3O3S/c1-10(2)8-15(21)18-17(24)20-19-16(22)13(5)23-14-7-6-11(3)12(4)9-14/h6-7,9-10,13H,8H2,1-5H3,(H,19,22)(H2,18,20,21,24)
InChIKeyVEDBNLYJUHUCRW-UHFFFAOYSA-N
XLogP2.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.14
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]pentanamide
CID 17169527
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
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
CID 17169518
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 17169390
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169546
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
CID 17169576

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide (CID 17169525) is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)CC(C)C)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide?
The InChIKey is VEDBNLYJUHUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-10(2)8-15(21)18-17(24)20-19-16(22)13(5)23-14-7-6-11(3)12(4)9-14/h6-7,9-10,13H,8H2,1-5H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide?
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide has a molecular weight of 351.47 g/mol, XLogP of 2.14, 5 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]-3-methylbutanamide is sourced from PubChem (CID 17169525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).