N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide

C15H20N2O4S — CID 102566602

IUPACN-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)NC1CS(=O)(=O)CC1N(C=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-2-15(19)16-13-9-22(20,21)10-14(13)17(11-18)8-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,16,19)
InChIKeyQBKJSZMRVCWABV-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.34
Rot. Bonds6

About N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide

N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 102566602) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide
PubChem CID102566602
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameN-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)NC1CS(=O)(=O)CC1N(C=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-2-15(19)16-13-9-22(20,21)10-14(13)17(11-18)8-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,16,19)
InChIKeyQBKJSZMRVCWABV-UHFFFAOYSA-N
XLogP0.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
CID 133269437
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
CID 21204289
N-benzyl-N-(1-methylpyrrolidin-3-yl)formamide;propane
CID 142016976
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
CID 60885293
N-[2-[benzyl(ethyl)amino]cyclohexyl]-2-chloroacetamide
CID 66567069
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-amino-N-[(1S,2R)-2-[benzyl(methyl)amino]cyclohexyl]acetamide
CID 96554230
N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 96554193

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide (CID 102566602) is N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide is CCC(=O)NC1CS(=O)(=O)CC1N(C=O)Cc1ccccc1.
What is the InChIKey of N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is QBKJSZMRVCWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-15(19)16-13-9-22(20,21)10-14(13)17(11-18)8-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,16,19).
What are the key properties of N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide?
N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 324.40 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 102566602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).