methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate

C16H22N2O4S — CID 17160742

IUPACmethyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H22N2O4S/c1-4-11(2)22-13-7-5-12(6-8-13)17-16(23)18-14(19)9-10-15(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19,23)
InChIKeyBTNQAVXHYJLDMP-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.63
Rot. Bonds7

About methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate

methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 17160742) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID17160742
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H22N2O4S/c1-4-11(2)22-13-7-5-12(6-8-13)17-16(23)18-14(19)9-10-15(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19,23)
InChIKeyBTNQAVXHYJLDMP-UHFFFAOYSA-N
XLogP2.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate (CID 17160742) is methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate is CCC(C)Oc1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is BTNQAVXHYJLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-4-11(2)22-13-7-5-12(6-8-13)17-16(23)18-14(19)9-10-15(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19,23).
What are the key properties of methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17160742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).