N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine

C14H13N5O2S — CID 110171506

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N5O2S/c20-19(21)13-9-15-6-5-12(13)16-7-8-22-14-17-10-3-1-2-4-11(10)18-14/h1-6,9H,7-8H2,(H,15,16)(H,17,18)
InChIKeyQECOTVHDUSCGQX-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine (PubChem CID 110171506) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
PubChem CID110171506
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N5O2S/c20-19(21)13-9-15-6-5-12(13)16-7-8-22-14-17-10-3-1-2-4-11(10)18-14/h1-6,9H,7-8H2,(H,15,16)(H,17,18)
InChIKeyQECOTVHDUSCGQX-UHFFFAOYSA-N
XLogP3.07
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
CID 110194490
2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62583732
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
N-(2-naphthalen-1-ylethyl)-3-nitropyridin-4-amine
CID 125493578
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-4-amine
CID 54951342
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine (CID 110171506) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCCSc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine?
The InChIKey is QECOTVHDUSCGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-19(21)13-9-15-6-5-12(13)16-7-8-22-14-17-10-3-1-2-4-11(10)18-14/h1-6,9H,7-8H2,(H,15,16)(H,17,18).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine has a molecular weight of 315.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 110171506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).