4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide

C16H24N2O2S — CID 19188516

IUPAC4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)NCC(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(2)11-17-16(21)18-15(19)5-4-10-20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyRJDUTRYXNXFRFS-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.80
Rot. Bonds7

About 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide

4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide (PubChem CID 19188516) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide.

Molecular Properties

Compound Name4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
PubChem CID19188516
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)NCC(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(2)11-17-16(21)18-15(19)5-4-10-20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyRJDUTRYXNXFRFS-UHFFFAOYSA-N
XLogP2.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenoxy)-N-(1-phenylethylcarbamothioyl)butanamide
CID 19188578
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
N-(1-hydroxy-4-methylpentan-2-yl)-4-(4-methylphenoxy)butanamide
CID 61247500

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide?
The IUPAC name of 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide (CID 19188516) is 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide.
What is the SMILES notation for 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide?
The canonical SMILES for 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide is Cc1ccc(OCCCC(=O)NC(=S)NCC(C)C)cc1.
What is the InChIKey of 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide?
The InChIKey is RJDUTRYXNXFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(2)11-17-16(21)18-15(19)5-4-10-20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide?
4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide has a molecular weight of 308.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide is sourced from PubChem (CID 19188516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).