3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide

C13H18N4OS — CID 43369001

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nc2ccc(OCC)cc2[nH]1
InChIInChI=1S/C13H18N4OS/c1-3-18-9-4-5-10-11(6-9)17-13(16-10)19-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15)(H,16,17)
InChIKeyVDODZGWHGVDPKO-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.63
Rot. Bonds6

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide (PubChem CID 43369001) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
PubChem CID43369001
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nc2ccc(OCC)cc2[nH]1
InChIInChI=1S/C13H18N4OS/c1-3-18-9-4-5-10-11(6-9)17-13(16-10)19-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15)(H,16,17)
InChIKeyVDODZGWHGVDPKO-UHFFFAOYSA-N
XLogP2.63
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
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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Related Compounds

methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
CID 64821086
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746902
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide (CID 43369001) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CSc1nc2ccc(OCC)cc2[nH]1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide?
The InChIKey is VDODZGWHGVDPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-18-9-4-5-10-11(6-9)17-13(16-10)19-7-8(2)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15)(H,16,17).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide has a molecular weight of 278.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide is sourced from PubChem (CID 43369001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).