methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C21H23N3O5S — CID 17178653

IUPACmethyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23N3O5S/c1-28-13-5-12-22-19(26)16-6-3-4-7-17(16)23-21(30)24-18(25)14-8-10-15(11-9-14)20(27)29-2/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,26)(H2,23,24,25,30)
InChIKeyUHMFFXDIIADVMU-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.37
Rot. Bonds8

About methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178653) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178653
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23N3O5S/c1-28-13-5-12-22-19(26)16-6-3-4-7-17(16)23-21(30)24-18(25)14-8-10-15(11-9-14)20(27)29-2/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,26)(H2,23,24,25,30)
InChIKeyUHMFFXDIIADVMU-UHFFFAOYSA-N
XLogP2.37
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
2,4-dichloro-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17148411
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178653) is methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is UHMFFXDIIADVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-13-5-12-22-19(26)16-6-3-4-7-17(16)23-21(30)24-18(25)14-8-10-15(11-9-14)20(27)29-2/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,26)(H2,23,24,25,30).
What are the key properties of methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).