N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide

C24H31N3O3S — CID 17202757

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCC)cc2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-5-6-7-17-30-21-15-9-18(10-16-21)23(29)27-24(31)26-20-13-11-19(12-14-20)25-22(28)8-4-2/h9-16H,3-8,17H2,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyCNZFGRSOFUVNKW-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.51
Rot. Bonds11

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17202757) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID17202757
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCC)cc2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-5-6-7-17-30-21-15-9-18(10-16-21)23(29)27-24(31)26-20-13-11-19(12-14-20)25-22(28)8-4-2/h9-16H,3-8,17H2,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyCNZFGRSOFUVNKW-UHFFFAOYSA-N
XLogP5.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.51
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide (CID 17202757) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCC)cc2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is CNZFGRSOFUVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-5-6-7-17-30-21-15-9-18(10-16-21)23(29)27-24(31)26-20-13-11-19(12-14-20)25-22(28)8-4-2/h9-16H,3-8,17H2,1-2H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 441.60 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17202757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).