N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine

C14H18N2O4S — CID 79954651

IUPACN-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1(C)CCSCC1Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H18N2O4S/c1-14(2)3-4-21-7-13(14)15-9-5-11-12(20-8-19-11)6-10(9)16(17)18/h5-6,13,15H,3-4,7-8H2,1-2H3
InChIKeyXTVJTRURDFKCAX-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.27
Rot. Bonds3

About N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine

N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 79954651) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
PubChem CID79954651
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1(C)CCSCC1Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H18N2O4S/c1-14(2)3-4-21-7-13(14)15-9-5-11-12(20-8-19-11)6-10(9)16(17)18/h5-6,13,15H,3-4,7-8H2,1-2H3
InChIKeyXTVJTRURDFKCAX-UHFFFAOYSA-N
XLogP3.27
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79942355
N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
CID 64762015
3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
CID 79462948
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4861615
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
CID 79948620
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
CID 83005716
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide
CID 79948013

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine (CID 79954651) is N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine is CC1(C)CCSCC1Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is XTVJTRURDFKCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2)3-4-21-7-13(14)15-9-5-11-12(20-8-19-11)6-10(9)16(17)18/h5-6,13,15H,3-4,7-8H2,1-2H3.
What are the key properties of N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine?
N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 310.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 79954651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).