methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate

C21H22N4O5S — CID 17178749

IUPACmethyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H22N4O5S/c1-12(2)17(26)22-16-10-8-14(9-11-16)19(28)24-25-21(31)23-18(27)13-4-6-15(7-5-13)20(29)30-3/h4-12H,1-3H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyOVKGCUQYEVJIFX-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.02
Rot. Bonds5

About methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate

methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178749) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178749
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Namemethyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H22N4O5S/c1-12(2)17(26)22-16-10-8-14(9-11-16)19(28)24-25-21(31)23-18(27)13-4-6-15(7-5-13)20(29)30-3/h4-12H,1-3H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyOVKGCUQYEVJIFX-UHFFFAOYSA-N
XLogP2.02
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
CID 17175464
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17123195
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (CID 17178749) is methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is OVKGCUQYEVJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12(2)17(26)22-16-10-8-14(9-11-16)19(28)24-25-21(31)23-18(27)13-4-6-15(7-5-13)20(29)30-3/h4-12H,1-3H3,(H,22,26)(H,24,28)(H2,23,25,27,31).
What are the key properties of methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 442.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).