N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

C25H27N3O4S — CID 28638591

IUPACN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H27N3O4S/c1-2-3-6-15-32-22-10-5-4-9-21(22)24(30)28-25(33)27-19-13-11-18(12-14-19)23(29)26-17-20-8-7-16-31-20/h4-5,7-14,16H,2-3,6,15,17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyAEPNKBMWUVITFB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.91
Rot. Bonds10

About N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 28638591) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID28638591
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H27N3O4S/c1-2-3-6-15-32-22-10-5-4-9-21(22)24(30)28-25(33)27-19-13-11-18(12-14-19)23(29)26-17-20-8-7-16-31-20/h4-5,7-14,16H,2-3,6,15,17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyAEPNKBMWUVITFB-UHFFFAOYSA-N
XLogP4.91
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17230051
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17230048
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (CID 28638591) is N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is AEPNKBMWUVITFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-2-3-6-15-32-22-10-5-4-9-21(22)24(30)28-25(33)27-19-13-11-18(12-14-19)23(29)26-17-20-8-7-16-31-20/h4-5,7-14,16H,2-3,6,15,17H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 465.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 28638591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).