propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate

C19H28N2O4S — CID 4950056

IUPACpropyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H28N2O4S/c1-4-12-25-18(23)10-9-17(22)21-19(26)20-15-5-7-16(8-6-15)24-13-11-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22,26)
InChIKeyTYABTXCDJQRUTJ-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.66
Rot. Bonds10

About propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4950056) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4950056
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namepropyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H28N2O4S/c1-4-12-25-18(23)10-9-17(22)21-19(26)20-15-5-7-16(8-6-15)24-13-11-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22,26)
InChIKeyTYABTXCDJQRUTJ-UHFFFAOYSA-N
XLogP3.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate (CID 4950056) is propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is TYABTXCDJQRUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-12-25-18(23)10-9-17(22)21-19(26)20-15-5-7-16(8-6-15)24-13-11-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22,26).
What are the key properties of propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 380.51 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).