3-(1,3-benzodioxol-5-ylamino)butanethioamide

C11H14N2O2S — CID 82084106

IUPAC3-(1,3-benzodioxol-5-ylamino)butanethioamide
SMILESCC(CC(N)=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O2S/c1-7(4-11(12)16)13-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7,13H,4,6H2,1H3,(H2,12,16)
InChIKeyGJALDMFRWNMDIO-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.89
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)butanethioamide

3-(1,3-benzodioxol-5-ylamino)butanethioamide (PubChem CID 82084106) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)butanethioamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)butanethioamide
PubChem CID82084106
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-(1,3-benzodioxol-5-ylamino)butanethioamide
SMILESCC(CC(N)=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O2S/c1-7(4-11(12)16)13-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7,13H,4,6H2,1H3,(H2,12,16)
InChIKeyGJALDMFRWNMDIO-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 115916645
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)butanethioamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)butanethioamide (CID 82084106) is 3-(1,3-benzodioxol-5-ylamino)butanethioamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)butanethioamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)butanethioamide is CC(CC(N)=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)butanethioamide?
The InChIKey is GJALDMFRWNMDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(4-11(12)16)13-8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7,13H,4,6H2,1H3,(H2,12,16).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)butanethioamide?
3-(1,3-benzodioxol-5-ylamino)butanethioamide has a molecular weight of 238.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)butanethioamide is sourced from PubChem (CID 82084106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).