methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate

C22H19N3O4S — CID 17178736

IUPACmethyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19N3O4S/c1-29-21(28)16-11-9-15(10-12-16)20(27)23-22(30)25-24-19(26)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDNTIHDHKCXHSJH-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate

methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178736) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178736
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Namemethyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19N3O4S/c1-29-21(28)16-11-9-15(10-12-16)20(27)23-22(30)25-24-19(26)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDNTIHDHKCXHSJH-UHFFFAOYSA-N
XLogP2.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17353949
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
CID 4936023
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
4-chloro-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 3396166
N-(2,2-dimethoxyethyl)-2-naphthalen-1-ylacetamide
CID 60653057
methyl 4-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]benzoate
CID 5393689
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
N-(3-methoxypropyl)-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17205303
N'-(2-naphthalen-1-ylacetyl)pyridine-4-carbohydrazide
CID 4807892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate (CID 17178736) is methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is DNTIHDHKCXHSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-21(28)16-11-9-15(10-12-16)20(27)23-22(30)25-24-19(26)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 421.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).