2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine

C12H15N3OS — CID 107747619

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCC1OCCC1Sc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c1-7-11(4-5-16-7)17-12-14-9-3-2-8(13)6-10(9)15-12/h2-3,6-7,11H,4-5,13H2,1H3,(H,14,15)
InChIKeySNWRZMGIKDNTPY-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.41
Rot. Bonds2

About 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine

2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine (PubChem CID 107747619) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
PubChem CID107747619
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCC1OCCC1Sc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3OS/c1-7-11(4-5-16-7)17-12-14-9-3-2-8(13)6-10(9)15-12/h2-3,6-7,11H,4-5,13H2,1H3,(H,14,15)
InChIKeySNWRZMGIKDNTPY-UHFFFAOYSA-N
XLogP2.41
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
2-methyl-4-(2-methyloxolan-3-yl)sulfanylquinolin-6-amine
CID 107747606
3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 115979920
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
CID 64775073
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 107748267
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731
2-(oxan-4-ylsulfanyl)-3H-benzimidazol-5-ol
CID 84617416

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine (CID 107747619) is 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine is CC1OCCC1Sc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine?
The InChIKey is SNWRZMGIKDNTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7-11(4-5-16-7)17-12-14-9-3-2-8(13)6-10(9)15-12/h2-3,6-7,11H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine?
2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine has a molecular weight of 249.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 107747619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).