N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine

C13H19N3O4S — CID 103185688

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
SMILESCc1cnc(CNC2CCCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-6-15-12(10(2)13(9)16(17)18)7-14-11-4-3-5-21(19,20)8-11/h6,11,14H,3-5,7-8H2,1-2H3
InChIKeyJTDLPMHGZIBKJD-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.27
Rot. Bonds4

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 103185688) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
PubChem CID103185688
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
SMILESCc1cnc(CNC2CCCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-6-15-12(10(2)13(9)16(17)18)7-14-11-4-3-5-21(19,20)8-11/h6,11,14H,3-5,7-8H2,1-2H3
InChIKeyJTDLPMHGZIBKJD-UHFFFAOYSA-N
XLogP1.27
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.27
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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
CID 103185738
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
CID 103185781
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103185606
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 103186282
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine (CID 103185688) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine is Cc1cnc(CNC2CCCS(=O)(=O)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is JTDLPMHGZIBKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-6-15-12(10(2)13(9)16(17)18)7-14-11-4-3-5-21(19,20)8-11/h6,11,14H,3-5,7-8H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 103185688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).