3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide

C12H16N4S — CID 84616832

IUPAC3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C12H16N4S/c1-7-5-9-10(6-8(7)2)16-12(15-9)17-4-3-11(13)14/h5-6H,3-4H2,1-2H3,(H3,13,14)(H,15,16)
InChIKeyBMKBLKMYTRQWHF-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.60
Rot. Bonds4

About 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide

3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide (PubChem CID 84616832) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
PubChem CID84616832
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C12H16N4S/c1-7-5-9-10(6-8(7)2)16-12(15-9)17-4-3-11(13)14/h5-6H,3-4H2,1-2H3,(H3,13,14)(H,15,16)
InChIKeyBMKBLKMYTRQWHF-UHFFFAOYSA-N
XLogP2.60
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The IUPAC name of 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide (CID 84616832) is 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The canonical SMILES for 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide is [H]/N=C(\N)CCSc1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The InChIKey is BMKBLKMYTRQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-7-5-9-10(6-8(7)2)16-12(15-9)17-4-3-11(13)14/h5-6H,3-4H2,1-2H3,(H3,13,14)(H,15,16).
What are the key properties of 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide has a molecular weight of 248.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 84616832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).