N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline

C16H18N2O2S — CID 80872038

IUPACN-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
SMILESCNc1cc(Sc2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O2S/c1-11(2)12-4-6-15(7-5-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3
InChIKeyNTEOSGPTZLPYDV-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.91
Rot. Bonds5

About N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline

N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline (PubChem CID 80872038) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline.

Molecular Properties

Compound NameN-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
PubChem CID80872038
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
SMILESCNc1cc(Sc2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O2S/c1-11(2)12-4-6-15(7-5-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3
InChIKeyNTEOSGPTZLPYDV-UHFFFAOYSA-N
XLogP4.91
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline?
The IUPAC name of N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline (CID 80872038) is N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline.
What is the SMILES notation for N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline?
The canonical SMILES for N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline is CNc1cc(Sc2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline?
The InChIKey is NTEOSGPTZLPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(2)12-4-6-15(7-5-12)21-16-9-13(17-3)8-14(10-16)18(19)20/h4-11,17H,1-3H3.
What are the key properties of N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline?
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline has a molecular weight of 302.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline is sourced from PubChem (CID 80872038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).