2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine

C12H16N4S — CID 102820465

IUPAC2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SC[C@H]3CCCN3)[nH]c2c1
InChIInChI=1S/C12H16N4S/c13-8-3-4-10-11(6-8)16-12(15-10)17-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/t9-/m1/s1
InChIKeyBZVGNCGRLQJQDT-SECBINFHSA-N
MW248.35 g/mol
LogP1.99
Rot. Bonds3

About 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine

2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 102820465) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID102820465
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SC[C@H]3CCCN3)[nH]c2c1
InChIInChI=1S/C12H16N4S/c13-8-3-4-10-11(6-8)16-12(15-10)17-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/t9-/m1/s1
InChIKeyBZVGNCGRLQJQDT-SECBINFHSA-N
XLogP1.99
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2-piperidin-2-ylethylsulfanyl)-1H-benzimidazole
CID 55126511
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
4-methyl-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 136789522
3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820443

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine (CID 102820465) is 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(SC[C@H]3CCCN3)[nH]c2c1.
What is the InChIKey of 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is BZVGNCGRLQJQDT-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4S/c13-8-3-4-10-11(6-8)16-12(15-10)17-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine?
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 248.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 102820465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).