N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide

C28H31N3O3S — CID 17229931

IUPACN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O3S/c1-3-5-11-20-34-25-15-10-9-14-24(25)26(32)30-28(35)29-22-18-16-21(17-19-22)27(33)31(4-2)23-12-7-6-8-13-23/h6-10,12-19H,3-5,11,20H2,1-2H3,(H2,29,30,32,35)
InChIKeyPCXWXTBASAMPGG-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.05
Rot. Bonds10

About N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide

N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 17229931) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID17229931
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O3S/c1-3-5-11-20-34-25-15-10-9-14-24(25)26(32)30-28(35)29-22-18-16-21(17-19-22)27(33)31(4-2)23-12-7-6-8-13-23/h6-10,12-19H,3-5,11,20H2,1-2H3,(H2,29,30,32,35)
InChIKeyPCXWXTBASAMPGG-UHFFFAOYSA-N
XLogP6.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17230051
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17230048
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
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
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737

Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (CID 17229931) is N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1.
What is the InChIKey of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is PCXWXTBASAMPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-5-11-20-34-25-15-10-9-14-24(25)26(32)30-28(35)29-22-18-16-21(17-19-22)27(33)31(4-2)23-12-7-6-8-13-23/h6-10,12-19H,3-5,11,20H2,1-2H3,(H2,29,30,32,35).
What are the key properties of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 489.64 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 17229931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).