[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene

C9H12BrN3O2S — CID 88611908

IUPAC[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene
SMILESC=C[N+](=O)[O-].SCNCc1ccc(Br)nc1
InChIInChI=1S/C7H9BrN2S.C2H3NO2/c8-7-2-1-6(4-10-7)3-9-5-11;1-2-3(4)5/h1-2,4,9,11H,3,5H2;2H,1H2
InChIKeySYCOEKIEDMKFHQ-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.23
Rot. Bonds4

About [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene

[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene (PubChem CID 88611908) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene.

Molecular Properties

Compound Name[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene
PubChem CID88611908
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene
SMILESC=C[N+](=O)[O-].SCNCc1ccc(Br)nc1
InChIInChI=1S/C7H9BrN2S.C2H3NO2/c8-7-2-1-6(4-10-7)3-9-5-11;1-2-3(4)5/h1-2,4,9,11H,3,5H2;2H,1H2
InChIKeySYCOEKIEDMKFHQ-UHFFFAOYSA-N
XLogP2.23
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromo-3-pyridinyl)methylhydrazine
CID 53416663
N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
CID 18649374
6-bromo-N-prop-2-enylpyridine-3-sulfonamide
CID 82093746
(6-bromo-3-pyridinyl)methanamine
CID 22450529
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
N-[(6-bromo-3-pyridinyl)methyl]cyclobutanamine
CID 146014724
1,1-dimethyl-2-(pyridin-3-ylmethyl)hydrazine;1-nitroethene
CID 70383096
2-bromo-5-ethenylpyridine;2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanamine
CID 158518728
1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine
CID 57226473
2-(6-bromo-3-pyridinyl)ethanol
CID 22473220
2-bromo-5-(2-chloroethyl)pyridine
CID 130116129
(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
CID 66568601

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene?
The IUPAC name of [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene (CID 88611908) is [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene.
What is the SMILES notation for [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene?
The canonical SMILES for [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene is C=C[N+](=O)[O-].SCNCc1ccc(Br)nc1.
What is the InChIKey of [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene?
The InChIKey is SYCOEKIEDMKFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2S.C2H3NO2/c8-7-2-1-6(4-10-7)3-9-5-11;1-2-3(4)5/h1-2,4,9,11H,3,5H2;2H,1H2.
What are the key properties of [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene?
[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene has a molecular weight of 306.19 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene is sourced from PubChem (CID 88611908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).