N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide

C25H27N3O3S — CID 4936023

IUPACN-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H27N3O3S/c1-2-3-6-16-31-21-14-12-19(13-15-21)24(30)26-25(32)28-27-23(29)17-20-10-7-9-18-8-4-5-11-22(18)20/h4-5,7-15H,2-3,6,16-17H2,1H3,(H,27,29)(H2,26,28,30,32)
InChIKeyKKCUEMTVALYWHN-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.29
Rot. Bonds8

About N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide

N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide (PubChem CID 4936023) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
PubChem CID4936023
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C25H27N3O3S/c1-2-3-6-16-31-21-14-12-19(13-15-21)24(30)26-25(32)28-27-23(29)17-20-10-7-9-18-8-4-5-11-22(18)20/h4-5,7-15H,2-3,6,16-17H2,1H3,(H,27,29)(H2,26,28,30,32)
InChIKeyKKCUEMTVALYWHN-UHFFFAOYSA-N
XLogP4.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054

Frequently Asked Questions

What is the IUPAC name of N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide (CID 4936023) is N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is KKCUEMTVALYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-3-6-16-31-21-14-12-19(13-15-21)24(30)26-25(32)28-27-23(29)17-20-10-7-9-18-8-4-5-11-22(18)20/h4-5,7-15H,2-3,6,16-17H2,1H3,(H,27,29)(H2,26,28,30,32).
What are the key properties of N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide?
N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 449.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4936023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).