methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate

C21H24N2O4S — CID 17178604

IUPACmethyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)12-13-27-18-10-8-17(9-11-18)22-21(28)23-19(24)15-4-6-16(7-5-15)20(25)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeyUWKOKTQNVWCKCI-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.02
Rot. Bonds7

About methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178604) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178604
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)12-13-27-18-10-8-17(9-11-18)22-21(28)23-19(24)15-4-6-16(7-5-15)20(25)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeyUWKOKTQNVWCKCI-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.02
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

4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948886
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178604) is methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is UWKOKTQNVWCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)12-13-27-18-10-8-17(9-11-18)22-21(28)23-19(24)15-4-6-16(7-5-15)20(25)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,28).
What are the key properties of methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).