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

C16H21N3O3S — CID 17169509

IUPACN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)C2CC2)cc1C
InChIInChI=1S/C16H21N3O3S/c1-9-4-7-13(8-10(9)2)22-11(3)14(20)18-19-16(23)17-15(21)12-5-6-12/h4,7-8,11-12H,5-6H2,1-3H3,(H,18,20)(H2,17,19,21,23)
InChIKeyDWZUKVZNJOZQIL-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.50
Rot. Bonds4

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

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide (PubChem CID 17169509) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
PubChem CID17169509
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)C2CC2)cc1C
InChIInChI=1S/C16H21N3O3S/c1-9-4-7-13(8-10(9)2)22-11(3)14(20)18-19-16(23)17-15(21)12-5-6-12/h4,7-8,11-12H,5-6H2,1-3H3,(H,18,20)(H2,17,19,21,23)
InChIKeyDWZUKVZNJOZQIL-UHFFFAOYSA-N
XLogP1.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.50
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)propanoyl]cyclopropanecarbohydrazide
CID 17169360
1-N',4-N'-bis[2-(3,4-dimethylphenoxy)propanoyl]cyclohexane-1,4-dicarbohydrazide
CID 17169729
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
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
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
N'-[2-(4-methylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 51165989
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 17169390
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 17169425
(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
CID 17169518

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide (CID 17169509) is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)C2CC2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide?
The InChIKey is DWZUKVZNJOZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-9-4-7-13(8-10(9)2)22-11(3)14(20)18-19-16(23)17-15(21)12-5-6-12/h4,7-8,11-12H,5-6H2,1-3H3,(H,18,20)(H2,17,19,21,23).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide?
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.50, 4 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]cyclopropanecarboxamide is sourced from PubChem (CID 17169509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).