2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine

C11H11N5S3 — CID 115382892

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine
SMILESCSc1nnc(SCc2nc3ccc(N)cc3[nH]2)s1
InChIInChI=1S/C11H11N5S3/c1-17-10-15-16-11(19-10)18-5-9-13-7-3-2-6(12)4-8(7)14-9/h2-4H,5,12H2,1H3,(H,13,14)
InChIKeyDDRORQNOQWPADW-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.01
Rot. Bonds4

About 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine (PubChem CID 115382892) has the molecular formula C11H11N5S3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine
PubChem CID115382892
Molecular FormulaC11H11N5S3
Molecular Weight309.45 g/mol
Exact Mass309.02
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine
SMILESCSc1nnc(SCc2nc3ccc(N)cc3[nH]2)s1
InChIInChI=1S/C11H11N5S3/c1-17-10-15-16-11(19-10)18-5-9-13-7-3-2-6(12)4-8(7)14-9/h2-4H,5,12H2,1H3,(H,13,14)
InChIKeyDDRORQNOQWPADW-UHFFFAOYSA-N
XLogP3.01
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-butyl-3H-benzimidazol-5-amine
CID 23301932
4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
2-[(6-bromo-1H-benzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 75505512
2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine
CID 43513849
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881
3-(6-amino-1H-benzimidazol-2-yl)propan-1-ol
CID 3096134
2-(2-ethoxyethyl)-3H-benzimidazol-5-amine
CID 62589728
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine
CID 43575003
2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-3H-benzimidazol-5-amine
CID 102742944
N'-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693003

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine (CID 115382892) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine is CSc1nnc(SCc2nc3ccc(N)cc3[nH]2)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine?
The InChIKey is DDRORQNOQWPADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S3/c1-17-10-15-16-11(19-10)18-5-9-13-7-3-2-6(12)4-8(7)14-9/h2-4H,5,12H2,1H3,(H,13,14).
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine has a molecular weight of 309.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 115382892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).