2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine

C13H19N3S — CID 54958043

IUPAC2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-13(2,3)6-7-17-12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyDMHBNHUFZVOVRN-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.67
Rot. Bonds3

About 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine

2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine (PubChem CID 54958043) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
PubChem CID54958043
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-13(2,3)6-7-17-12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyDMHBNHUFZVOVRN-UHFFFAOYSA-N
XLogP3.67
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
CID 54958098
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine (CID 54958043) is 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine is CC(C)(C)CCSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine?
The InChIKey is DMHBNHUFZVOVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-13(2,3)6-7-17-12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine?
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine has a molecular weight of 249.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 54958043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).