N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

C24H31N3O3S — CID 17199737

IUPACN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-5-6-9-16-30-20-11-8-7-10-19(20)22(29)26-23(31)25-18-14-12-17(13-15-18)21(28)27-24(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3,(H,27,28)(H2,25,26,29,31)
InChIKeyOFFDELGKMZNDKH-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.91
Rot. Bonds8

About N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 17199737) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID17199737
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-5-6-9-16-30-20-11-8-7-10-19(20)22(29)26-23(31)25-18-14-12-17(13-15-18)21(28)27-24(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3,(H,27,28)(H2,25,26,29,31)
InChIKeyOFFDELGKMZNDKH-UHFFFAOYSA-N
XLogP4.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.91
H-Bond Donors ≤ 53
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

N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
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-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17230051
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (CID 17199737) is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is OFFDELGKMZNDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-5-6-9-16-30-20-11-8-7-10-19(20)22(29)26-23(31)25-18-14-12-17(13-15-18)21(28)27-24(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3,(H,27,28)(H2,25,26,29,31).
What are the key properties of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 441.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 17199737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).