methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate

C24H26N4O5S — CID 17178727

IUPACmethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H26N4O5S/c1-33-23(32)18-9-7-16(8-10-18)21(30)26-24(34)28-27-22(31)17-11-13-19(14-12-17)25-20(29)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,34)
InChIKeyCOEXOLIYFWHTPW-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.94
Rot. Bonds5

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

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178727) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178727
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Namemethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H26N4O5S/c1-33-23(32)18-9-7-16(8-10-18)21(30)26-24(34)28-27-22(31)17-11-13-19(14-12-17)25-20(29)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,34)
InChIKeyCOEXOLIYFWHTPW-UHFFFAOYSA-N
XLogP2.94
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.94
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'}

Analyze methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (CID 17178727) is methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is COEXOLIYFWHTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-33-23(32)18-9-7-16(8-10-18)21(30)26-24(34)28-27-22(31)17-11-13-19(14-12-17)25-20(29)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,34).
What are the key properties of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 482.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).