N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide

C24H31N3O4S — CID 3170819

IUPACN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H31N3O4S/c1-4-29-21-14-20(27-24(32)25-15-18-7-6-12-31-18)22(30-5-2)13-19(21)26-23(28)17-10-8-16(3)9-11-17/h8-11,13-14,18H,4-7,12,15H2,1-3H3,(H,26,28)(H2,25,27,32)
InChIKeyBGRBUXDTHJCABU-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.51
Rot. Bonds9

About N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide

N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide (PubChem CID 3170819) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide
PubChem CID3170819
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H31N3O4S/c1-4-29-21-14-20(27-24(32)25-15-18-7-6-12-31-18)22(30-5-2)13-19(21)26-23(28)17-10-8-16(3)9-11-17/h8-11,13-14,18H,4-7,12,15H2,1-3H3,(H,26,28)(H2,25,27,32)
InChIKeyBGRBUXDTHJCABU-UHFFFAOYSA-N
XLogP4.51
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide?
The IUPAC name of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide (CID 3170819) is N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide is CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide?
The InChIKey is BGRBUXDTHJCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-29-21-14-20(27-24(32)25-15-18-7-6-12-31-18)22(30-5-2)13-19(21)26-23(28)17-10-8-16(3)9-11-17/h8-11,13-14,18H,4-7,12,15H2,1-3H3,(H,26,28)(H2,25,27,32).
What are the key properties of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide?
N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide has a molecular weight of 457.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 3170819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).