2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol

C13H22N4O3S — CID 106163470

IUPAC2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)n1
InChIInChI=1S/C13H22N4O3S/c1-4-7-14-12-6-5-10(17(19)20)13(16-12)15-9(2)11(8-18)21-3/h5-6,9,11,18H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyALLOOIWBUYPPOH-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.34
Rot. Bonds9

About 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol

2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol (PubChem CID 106163470) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
PubChem CID106163470
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)n1
InChIInChI=1S/C13H22N4O3S/c1-4-7-14-12-6-5-10(17(19)20)13(16-12)15-9(2)11(8-18)21-3/h5-6,9,11,18H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyALLOOIWBUYPPOH-UHFFFAOYSA-N
XLogP2.34
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 83179472
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
N-ethyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80784224
2-methylsulfanyl-3-[[6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163426
2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80844313
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 80848436
4-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentan-2-ol
CID 107159646
2-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propan-2-ol
CID 80841652
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol (CID 106163470) is 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol is CCCNc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)n1.
What is the InChIKey of 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The InChIKey is ALLOOIWBUYPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-7-14-12-6-5-10(17(19)20)13(16-12)15-9(2)11(8-18)21-3/h5-6,9,11,18H,4,7-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol has a molecular weight of 314.41 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 106163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).