4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide

C11H11NO3S — CID 82083843

IUPAC4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
SMILESNC(=S)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO3S/c12-11(16)4-2-8(13)7-1-3-9-10(5-7)15-6-14-9/h1,3,5H,2,4,6H2,(H2,12,16)
InChIKeyNTWWVHIIKGZCLE-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide

4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide (PubChem CID 82083843) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
PubChem CID82083843
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
SMILESNC(=S)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO3S/c12-11(16)4-2-8(13)7-1-3-9-10(5-7)15-6-14-9/h1,3,5H,2,4,6H2,(H2,12,16)
InChIKeyNTWWVHIIKGZCLE-UHFFFAOYSA-N
XLogP1.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
CID 3682586

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide (CID 82083843) is 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide is NC(=S)CCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide?
The InChIKey is NTWWVHIIKGZCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c12-11(16)4-2-8(13)7-1-3-9-10(5-7)15-6-14-9/h1,3,5H,2,4,6H2,(H2,12,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide?
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide has a molecular weight of 237.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide is sourced from PubChem (CID 82083843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).