1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine

C16H17N3S — CID 63819118

IUPAC1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3S/c1-11(17)10-12-6-8-13(9-7-12)20-16-18-14-4-2-3-5-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19)
InChIKeyMREOGPJMANXRFC-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine

1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine (PubChem CID 63819118) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
PubChem CID63819118
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3S/c1-11(17)10-12-6-8-13(9-7-12)20-16-18-14-4-2-3-5-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19)
InChIKeyMREOGPJMANXRFC-UHFFFAOYSA-N
XLogP3.60
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[5-(1H-benzimidazol-2-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938096
1-[4-(1H-imidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 107783602
1-[6-(1H-benzimidazol-2-ylsulfanyl)-3-pyridinyl]butan-2-amine
CID 80640002
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-[4-(benzenesulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 23735300
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
[4-(1H-benzimidazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657640
[3-(1H-benzimidazol-2-ylsulfanyl)-5-fluorophenyl]methanamine
CID 102818646
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine (CID 63819118) is 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine is CC(N)Cc1ccc(Sc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine?
The InChIKey is MREOGPJMANXRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-11(17)10-12-6-8-13(9-7-12)20-16-18-14-4-2-3-5-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine?
1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 63819118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).