2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine

C14H14ClN5S — CID 110194434

IUPAC2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
SMILESNc1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H14ClN5S/c15-12-6-5-9(16)13(20-12)17-7-8-21-14-18-10-3-1-2-4-11(10)19-14/h1-6H,7-8,16H2,(H,17,20)(H,18,19)
InChIKeyGHTRMASVJYGUAI-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.40
Rot. Bonds5

About 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine

2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine (PubChem CID 110194434) has the molecular formula C14H14ClN5S and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
PubChem CID110194434
Molecular FormulaC14H14ClN5S
Molecular Weight319.82 g/mol
Exact Mass319.07
IUPAC Name2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
SMILESNc1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H14ClN5S/c15-12-6-5-9(16)13(20-12)17-7-8-21-14-18-10-3-1-2-4-11(10)19-14/h1-6H,7-8,16H2,(H,17,20)(H,18,19)
InChIKeyGHTRMASVJYGUAI-UHFFFAOYSA-N
XLogP3.40
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate
CID 110194432
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
6-chloro-2-N-(2-methylsulfanylethyl)pyridine-2,3-diamine
CID 115474192
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethanamine
CID 22675414
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine?
The IUPAC name of 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine (CID 110194434) is 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine.
What is the SMILES notation for 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine?
The canonical SMILES for 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine is Nc1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine?
The InChIKey is GHTRMASVJYGUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5S/c15-12-6-5-9(16)13(20-12)17-7-8-21-14-18-10-3-1-2-4-11(10)19-14/h1-6H,7-8,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine?
2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine has a molecular weight of 319.82 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine is sourced from PubChem (CID 110194434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).