2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine

C12H13N5S — CID 112645813

IUPAC2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCn1cncc1CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H13N5S/c1-17-7-14-5-9(17)6-18-12-15-10-3-2-8(13)4-11(10)16-12/h2-5,7H,6,13H2,1H3,(H,15,16)
InChIKeyROWKOLYGAZCHGF-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 112645813) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID112645813
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCn1cncc1CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H13N5S/c1-17-7-14-5-9(17)6-18-12-15-10-3-2-8(13)4-11(10)16-12/h2-5,7H,6,13H2,1H3,(H,15,16)
InChIKeyROWKOLYGAZCHGF-UHFFFAOYSA-N
XLogP2.17
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.17
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-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline
CID 79143188
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 64777268
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 82885306
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 115979966

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 112645813) is 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine is Cn1cncc1CSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is ROWKOLYGAZCHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-17-7-14-5-9(17)6-18-12-15-10-3-2-8(13)4-11(10)16-12/h2-5,7H,6,13H2,1H3,(H,15,16).
What are the key properties of 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 259.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 112645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).