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

C22H24N4O5S — CID 17178751

IUPACmethyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24N4O5S/c1-3-4-5-18(27)23-17-12-10-15(11-13-17)20(29)25-26-22(32)24-19(28)14-6-8-16(9-7-14)21(30)31-2/h6-13H,3-5H2,1-2H3,(H,23,27)(H,25,29)(H2,24,26,28,32)
InChIKeyOIHCXNTZVMLXJT-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.55
Rot. Bonds7

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

methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178751) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178751
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namemethyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24N4O5S/c1-3-4-5-18(27)23-17-12-10-15(11-13-17)20(29)25-26-22(32)24-19(28)14-6-8-16(9-7-14)21(30)31-2/h6-13H,3-5H2,1-2H3,(H,23,27)(H,25,29)(H2,24,26,28,32)
InChIKeyOIHCXNTZVMLXJT-UHFFFAOYSA-N
XLogP2.55
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.55
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

N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
CID 4930340
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (CID 17178751) is methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is OIHCXNTZVMLXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-3-4-5-18(27)23-17-12-10-15(11-13-17)20(29)25-26-22(32)24-19(28)14-6-8-16(9-7-14)21(30)31-2/h6-13H,3-5H2,1-2H3,(H,23,27)(H,25,29)(H2,24,26,28,32).
What are the key properties of methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 456.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).