4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C24H31N3O2S — CID 4502378

IUPAC4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-2-3-4-9-18-29-20-14-12-19(13-15-20)23(28)26-24(30)25-21-10-5-6-11-22(21)27-16-7-8-17-27/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H2,25,26,28,30)
InChIKeyLLOWRFODLCFNBW-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.37
Rot. Bonds9

About 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 4502378) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID4502378
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-2-3-4-9-18-29-20-14-12-19(13-15-20)23(28)26-24(30)25-21-10-5-6-11-22(21)27-16-7-8-17-27/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H2,25,26,28,30)
InChIKeyLLOWRFODLCFNBW-UHFFFAOYSA-N
XLogP5.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.37
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

4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 4502378) is 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1.
What is the InChIKey of 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is LLOWRFODLCFNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-2-3-4-9-18-29-20-14-12-19(13-15-20)23(28)26-24(30)25-21-10-5-6-11-22(21)27-16-7-8-17-27/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H2,25,26,28,30).
What are the key properties of 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 425.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4502378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).