2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine

C16H18N4S — CID 107875352

IUPAC2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
SMILESCC(C)(C)c1ccc(Sc2nc3ccc(N)cc3[nH]2)nc1
InChIInChI=1S/C16H18N4S/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3,(H,19,20)
InChIKeyKNWVJVOTHKZKSM-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.99
Rot. Bonds2

About 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine

2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine (PubChem CID 107875352) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
PubChem CID107875352
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
SMILESCC(C)(C)c1ccc(Sc2nc3ccc(N)cc3[nH]2)nc1
InChIInChI=1S/C16H18N4S/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3,(H,19,20)
InChIKeyKNWVJVOTHKZKSM-UHFFFAOYSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.99
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-[(5-chloro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 61371231
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 107875348
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114585580
2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61370433
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
2-[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3-pyridinyl]ethanamine
CID 80640192
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 55111390
2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine
CID 61372788
[6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3-pyridinyl]methanol
CID 80651608

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine (CID 107875352) is 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine is CC(C)(C)c1ccc(Sc2nc3ccc(N)cc3[nH]2)nc1.
What is the InChIKey of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is KNWVJVOTHKZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3,(H,19,20).
What are the key properties of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine?
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 298.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 107875352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).