3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol

C11H17N3O3S — CID 103764733

IUPAC3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C11H17N3O3S/c1-7-9(14(16)17)4-5-11(12-7)13-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,12,13)
InChIKeyXBXWKYZNDQASMS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.82
Rot. Bonds6

About 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol

3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 103764733) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID103764733
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C11H17N3O3S/c1-7-9(14(16)17)4-5-11(12-7)13-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,12,13)
InChIKeyXBXWKYZNDQASMS-UHFFFAOYSA-N
XLogP1.82
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol 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

(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388
2-[(6-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 11424958
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743
(2R)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 11161107
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 97320969
2-(4-methoxyphenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 84588442
N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712210
N-(1-cyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80718382

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol (CID 103764733) is 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is XBXWKYZNDQASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-9(14(16)17)4-5-11(12-7)13-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,12,13).
What are the key properties of 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol?
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 271.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103764733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).