2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine

C14H24N4O2S — CID 115988738

IUPAC2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(N(C)C(CC)CSC)n1
InChIInChI=1S/C14H24N4O2S/c1-5-9-15-13-8-7-12(18(19)20)14(16-13)17(3)11(6-2)10-21-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyRVJVQXDCSRXEQE-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.39
Rot. Bonds9

About 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine

2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine (PubChem CID 115988738) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
PubChem CID115988738
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(N(C)C(CC)CSC)n1
InChIInChI=1S/C14H24N4O2S/c1-5-9-15-13-8-7-12(18(19)20)14(16-13)17(3)11(6-2)10-21-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyRVJVQXDCSRXEQE-UHFFFAOYSA-N
XLogP3.39
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
CID 112667980
2-N-ethyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 80775846
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
2-[[3-nitro-6-(propylamino)-2-pyridinyl]-propylamino]ethanol
CID 80795713
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
2-N-benzyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 113258948
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
6-butyl-5-nitro-N-propylpyridin-2-amine
CID 106659336
2-[cyclobutyl-[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanol
CID 102875746
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-N-propylpyridine-2,4-diamine
CID 113368019
6-N-ethyl-2-N-methyl-3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80782981

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine (CID 115988738) is 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(N(C)C(CC)CSC)n1.
What is the InChIKey of 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The InChIKey is RVJVQXDCSRXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-9-15-13-8-7-12(18(19)20)14(16-13)17(3)11(6-2)10-21-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,15,16).
What are the key properties of 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine has a molecular weight of 312.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 115988738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).