3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide

C14H17N3O2S — CID 82149870

IUPAC3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
SMILESCC(C)c1nc2cc3c(cc2n1CCC(N)=S)OCO3
InChIInChI=1S/C14H17N3O2S/c1-8(2)14-16-9-5-11-12(19-7-18-11)6-10(9)17(14)4-3-13(15)20/h5-6,8H,3-4,7H2,1-2H3,(H2,15,20)
InChIKeyPYMQQSCQKSDLNB-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.56
Rot. Bonds4

About 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide

3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide (PubChem CID 82149870) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide.

Molecular Properties

Compound Name3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
PubChem CID82149870
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
SMILESCC(C)c1nc2cc3c(cc2n1CCC(N)=S)OCO3
InChIInChI=1S/C14H17N3O2S/c1-8(2)14-16-9-5-11-12(19-7-18-11)6-10(9)17(14)4-3-13(15)20/h5-6,8H,3-4,7H2,1-2H3,(H2,15,20)
InChIKeyPYMQQSCQKSDLNB-UHFFFAOYSA-N
XLogP2.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanethioamide
CID 82149883
2-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanol
CID 82149428
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
3-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149592
4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
CID 82145615
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845
2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145842
2-[2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]ethanamine
CID 94748598

Frequently Asked Questions

What is the IUPAC name of 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide?
The IUPAC name of 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide (CID 82149870) is 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide.
What is the SMILES notation for 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide?
The canonical SMILES for 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide is CC(C)c1nc2cc3c(cc2n1CCC(N)=S)OCO3.
What is the InChIKey of 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide?
The InChIKey is PYMQQSCQKSDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8(2)14-16-9-5-11-12(19-7-18-11)6-10(9)17(14)4-3-13(15)20/h5-6,8H,3-4,7H2,1-2H3,(H2,15,20).
What are the key properties of 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide?
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide has a molecular weight of 291.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide is sourced from PubChem (CID 82149870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).