3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide

C12H13N3O2S2 — CID 84617352

IUPAC3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
SMILESCn1c(SCCC(N)=S)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H13N3O2S2/c1-15-8-5-10-9(16-6-17-10)4-7(8)14-12(15)19-3-2-11(13)18/h4-5H,2-3,6H2,1H3,(H2,13,18)
InChIKeyUFQDHXCVOYWMPE-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.07
Rot. Bonds4

About 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide (PubChem CID 84617352) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide.

Molecular Properties

Compound Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
PubChem CID84617352
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
SMILESCn1c(SCCC(N)=S)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H13N3O2S2/c1-15-8-5-10-9(16-6-17-10)4-7(8)14-12(15)19-3-2-11(13)18/h4-5H,2-3,6H2,1H3,(H2,13,18)
InChIKeyUFQDHXCVOYWMPE-UHFFFAOYSA-N
XLogP2.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
CID 84617351
2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
CID 84615016
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
CID 84617348
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
CID 82149870
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
CID 84617130
3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide
CID 84617148
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanethioamide
CID 82149883
2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide
CID 84617075
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide?
The IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide (CID 84617352) is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide.
What is the SMILES notation for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide?
The canonical SMILES for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide is Cn1c(SCCC(N)=S)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide?
The InChIKey is UFQDHXCVOYWMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-15-8-5-10-9(16-6-17-10)4-7(8)14-12(15)19-3-2-11(13)18/h4-5H,2-3,6H2,1H3,(H2,13,18).
What are the key properties of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide?
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide has a molecular weight of 295.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide is sourced from PubChem (CID 84617352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).