4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

C12H13N3O2S — CID 63830455

IUPAC4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1ccc(NCCc2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-9-2-3-11(12(6-9)15(16)17)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3
InChIKeyNFKKVTBNLMSULF-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.01
Rot. Bonds5

About 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 63830455) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID63830455
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1ccc(NCCc2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-9-2-3-11(12(6-9)15(16)17)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3
InChIKeyNFKKVTBNLMSULF-UHFFFAOYSA-N
XLogP3.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504
6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 80711079
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 80846275
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (CID 63830455) is 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is Cc1ccc(NCCc2cscn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is NFKKVTBNLMSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9-2-3-11(12(6-9)15(16)17)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 263.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 63830455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).