3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide

C15H20N4S — CID 84617148

IUPAC3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc3c(cc2n1C)CCCC3
InChIInChI=1S/C15H20N4S/c1-19-13-9-11-5-3-2-4-10(11)8-12(13)18-15(19)20-7-6-14(16)17/h8-9H,2-7H2,1H3,(H3,16,17)
InChIKeyRGUQYVSZDMTSPM-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.87
Rot. Bonds4

About 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide

3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide (PubChem CID 84617148) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide
PubChem CID84617148
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc3c(cc2n1C)CCCC3
InChIInChI=1S/C15H20N4S/c1-19-13-9-11-5-3-2-4-10(11)8-12(13)18-15(19)20-7-6-14(16)17/h8-9H,2-7H2,1H3,(H3,16,17)
InChIKeyRGUQYVSZDMTSPM-UHFFFAOYSA-N
XLogP2.87
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide?
The IUPAC name of 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide (CID 84617148) is 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide?
The canonical SMILES for 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide is [H]/N=C(\N)CCSc1nc2cc3c(cc2n1C)CCCC3.
What is the InChIKey of 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide?
The InChIKey is RGUQYVSZDMTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-19-13-9-11-5-3-2-4-10(11)8-12(13)18-15(19)20-7-6-14(16)17/h8-9H,2-7H2,1H3,(H3,16,17).
What are the key properties of 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide?
3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide has a molecular weight of 288.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5,6,7,8-tetrahydrobenzo[f]benzimidazol-2-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 84617148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).