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

C19H29N3O4S — CID 3170823

IUPACN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC
InChIInChI=1S/C19H29N3O4S/c1-4-18(23)21-14-10-17(25-6-3)15(11-16(14)24-5-2)22-19(27)20-12-13-8-7-9-26-13/h10-11,13H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,27)
InChIKeyQQSCHIQYJJOHND-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.30
Rot. Bonds9

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

N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide (PubChem CID 3170823) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide
PubChem CID3170823
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC
InChIInChI=1S/C19H29N3O4S/c1-4-18(23)21-14-10-17(25-6-3)15(11-16(14)24-5-2)22-19(27)20-12-13-8-7-9-26-13/h10-11,13H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,27)
InChIKeyQQSCHIQYJJOHND-UHFFFAOYSA-N
XLogP3.30
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.30
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]propanamide?
The IUPAC name of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide (CID 3170823) is N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide?
The canonical SMILES for N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide is CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC.
What is the InChIKey of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide?
The InChIKey is QQSCHIQYJJOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-4-18(23)21-14-10-17(25-6-3)15(11-16(14)24-5-2)22-19(27)20-12-13-8-7-9-26-13/h10-11,13H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,27).
What are the key properties of N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide?
N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 3.30, 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]propanamide is sourced from PubChem (CID 3170823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).