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

C12H13N3O2S — CID 113486870

IUPAC2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1cscn1
InChIInChI=1S/C12H13N3O2S/c1-8-5-10(15(16)17)3-4-11(8)14-9(2)12-6-18-7-13-12/h3-7,9,14H,1-2H3
InChIKeyXSLUPZQMFKYURX-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.53
Rot. Bonds4

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

2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 113486870) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID113486870
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1cscn1
InChIInChI=1S/C12H13N3O2S/c1-8-5-10(15(16)17)3-4-11(8)14-9(2)12-6-18-7-13-12/h3-7,9,14H,1-2H3
InChIKeyXSLUPZQMFKYURX-UHFFFAOYSA-N
XLogP3.53
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.53
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-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486866
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486862
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
N-chloro-2-methyl-4-nitroaniline
CID 134879883
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-(2-methyl-4-nitroanilino)-N-(2-methylpropyl)propanamide
CID 115573864
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 103114749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (CID 113486870) is 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is Cc1cc([N+](=O)[O-])ccc1NC(C)c1cscn1.
What is the InChIKey of 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is XSLUPZQMFKYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-10(15(16)17)3-4-11(8)14-9(2)12-6-18-7-13-12/h3-7,9,14H,1-2H3.
What are the key properties of 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 263.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 113486870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).