3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol

C11H15N3S — CID 116831290

IUPAC3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol
SMILESCc1nc2ccc(C(N)CCS)cc2[nH]1
InChIInChI=1S/C11H15N3S/c1-7-13-10-3-2-8(6-11(10)14-7)9(12)4-5-15/h2-3,6,9,15H,4-5,12H2,1H3,(H,13,14)
InChIKeyRERSZFVYISFFNK-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.19
Rot. Bonds3

About 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol

3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol (PubChem CID 116831290) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol
PubChem CID116831290
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol
SMILESCc1nc2ccc(C(N)CCS)cc2[nH]1
InChIInChI=1S/C11H15N3S/c1-7-13-10-3-2-8(6-11(10)14-7)9(12)4-5-15/h2-3,6,9,15H,4-5,12H2,1H3,(H,13,14)
InChIKeyRERSZFVYISFFNK-UHFFFAOYSA-N
XLogP2.19
TPSA54.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-amine
CID 82491804
3-amino-N-methyl-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 116850693
2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
hydrazinyl-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 116947494
3-amino-N'-methyl-3-(2-methyl-3H-benzimidazol-5-yl)propanehydrazide
CID 116849707
2,2,2-trifluoro-1-(2-methyl-3H-benzimidazol-5-yl)ethanamine
CID 116947203
1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol
CID 170818053
4-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]-N-methylaniline
CID 116936897
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
[1-(methylaminomethyl)cyclopropyl]-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 116943582
ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
1-(2-methyl-3H-benzimidazol-5-yl)-3-methylsulfanylpropan-1-ol
CID 116831151

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol?
The IUPAC name of 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol (CID 116831290) is 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol.
What is the SMILES notation for 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol?
The canonical SMILES for 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol is Cc1nc2ccc(C(N)CCS)cc2[nH]1.
What is the InChIKey of 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol?
The InChIKey is RERSZFVYISFFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-7-13-10-3-2-8(6-11(10)14-7)9(12)4-5-15/h2-3,6,9,15H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol?
3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol has a molecular weight of 221.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol is sourced from PubChem (CID 116831290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).