N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide

C24H31N3O3S — CID 17194285

IUPACN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-15-30-21-13-7-18(8-14-21)23(29)27-24(31)26-20-11-9-19(10-12-20)25-22(28)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyXPVNWFDKPIMGGH-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.37
Rot. Bonds10

About N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide

N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide (PubChem CID 17194285) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
PubChem CID17194285
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-15-30-21-13-7-18(8-14-21)23(29)27-24(31)26-20-11-9-19(10-12-20)25-22(28)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyXPVNWFDKPIMGGH-UHFFFAOYSA-N
XLogP5.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.37
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-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194332
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide (CID 17194285) is N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is XPVNWFDKPIMGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-5-6-15-30-21-13-7-18(8-14-21)23(29)27-24(31)26-20-11-9-19(10-12-20)25-22(28)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide?
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 441.60 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 17194285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).