N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

C25H33N3O3S — CID 17197260

IUPACN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1
InChIInChI=1S/C25H33N3O3S/c1-3-5-7-10-17-31-22-15-9-8-14-21(22)24(30)28-25(32)27-20-13-11-12-19(18-20)23(29)26-16-6-4-2/h8-9,11-15,18H,3-7,10,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeySUUVYWLNTGRJEH-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.30
Rot. Bonds12

About N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17197260) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17197260
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1
InChIInChI=1S/C25H33N3O3S/c1-3-5-7-10-17-31-22-15-9-8-14-21(22)24(30)28-25(32)27-20-13-11-12-19(18-20)23(29)26-16-6-4-2/h8-9,11-15,18H,3-7,10,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeySUUVYWLNTGRJEH-UHFFFAOYSA-N
XLogP5.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.30
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-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 17197199
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17197260) is N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1.
What is the InChIKey of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is SUUVYWLNTGRJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-3-5-7-10-17-31-22-15-9-8-14-21(22)24(30)28-25(32)27-20-13-11-12-19(18-20)23(29)26-16-6-4-2/h8-9,11-15,18H,3-7,10,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 455.62 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).