N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine

C12H20N4O2S — CID 154323816

IUPACN',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2S/c1-4-15(5-2)9-8-13-12-10(16(17)18)6-7-11(14-12)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyYFNYHUGAOMSPQV-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.47
Rot. Bonds8

About N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine

N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 154323816) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID154323816
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2S/c1-4-15(5-2)9-8-13-12-10(16(17)18)6-7-11(14-12)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyYFNYHUGAOMSPQV-UHFFFAOYSA-N
XLogP2.47
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.47
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

methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
N'-cyclopropyl-N'-ethyl-N-(6-methoxy-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 103739551
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine
CID 12516635
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
6-methyl-3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 115714662
6-hydrazinyl-N-(3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 80912104
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81139764
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 154323816) is N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine is CCN(CC)CCNc1nc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is YFNYHUGAOMSPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-15(5-2)9-8-13-12-10(16(17)18)6-7-11(14-12)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,13,14).
What are the key properties of N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 284.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 154323816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).