2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine

C16H18N4OS — CID 143294190

IUPAC2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESCOc1ccnc(CCSc2nc3ccc(N)cc3[nH]2)c1C
InChIInChI=1S/C16H18N4OS/c1-10-12(18-7-5-15(10)21-2)6-8-22-16-19-13-4-3-11(17)9-14(13)20-16/h3-5,7,9H,6,8,17H2,1-2H3,(H,19,20)
InChIKeyCWFYWIAPCDOXNJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine

2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 143294190) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID143294190
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
SMILESCOc1ccnc(CCSc2nc3ccc(N)cc3[nH]2)c1C
InChIInChI=1S/C16H18N4OS/c1-10-12(18-7-5-15(10)21-2)6-8-22-16-19-13-4-3-11(17)9-14(13)20-16/h3-5,7,9H,6,8,17H2,1-2H3,(H,19,20)
InChIKeyCWFYWIAPCDOXNJ-UHFFFAOYSA-N
XLogP3.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 82885306
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 15163487
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine
CID 88661783
1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanol
CID 163442412

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine (CID 143294190) is 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine is COc1ccnc(CCSc2nc3ccc(N)cc3[nH]2)c1C.
What is the InChIKey of 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is CWFYWIAPCDOXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-12(18-7-5-15(10)21-2)6-8-22-16-19-13-4-3-11(17)9-14(13)20-16/h3-5,7,9H,6,8,17H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine?
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 314.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 143294190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).