3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline

C12H13N3O2S — CID 114131355

IUPAC3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(Nc1cccc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C12H13N3O2S/c1-12(2,11-13-6-7-18-11)14-9-4-3-5-10(8-9)15(16)17/h3-8,14H,1-2H3
InChIKeyIDZQZMZTMRZELG-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.40
Rot. Bonds4

About 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline

3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline (PubChem CID 114131355) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline
PubChem CID114131355
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(Nc1cccc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C12H13N3O2S/c1-12(2,11-13-6-7-18-11)14-9-4-3-5-10(8-9)15(16)17/h3-8,14H,1-2H3
InChIKeyIDZQZMZTMRZELG-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile
CID 114130592
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608
1-[2-(2-nitrophenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)propan-2-yl]urea
CID 71867773
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
1-(3-nitroanilino)propan-2-ol
CID 43500225
CID 58015538
CID 58015538
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
CID 44561823
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline (CID 114131355) is 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline is CC(C)(Nc1cccc([N+](=O)[O-])c1)c1nccs1.
What is the InChIKey of 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline?
The InChIKey is IDZQZMZTMRZELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(2,11-13-6-7-18-11)14-9-4-3-5-10(8-9)15(16)17/h3-8,14H,1-2H3.
What are the key properties of 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline?
3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline has a molecular weight of 263.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 114131355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).