3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine

C13H15N3O2S — CID 62667234

IUPAC3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCc1ccc(-c2csc(CCCN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-4-5-10(7-12(9)16(17)18)11-8-19-13(15-11)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyZCANKJPJEAVFIK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.92
Rot. Bonds5

About 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine

3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 62667234) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
PubChem CID62667234
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCc1ccc(-c2csc(CCCN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-4-5-10(7-12(9)16(17)18)11-8-19-13(15-11)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyZCANKJPJEAVFIK-UHFFFAOYSA-N
XLogP2.92
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.92
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

4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
N-benzyl-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 9233028
2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 83969660
4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541762
N-(furan-2-ylmethyl)-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 33400595
3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62668340
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
CID 116964998
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine
CID 151313365
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine (CID 62667234) is 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine is Cc1ccc(-c2csc(CCCN)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
The InChIKey is ZCANKJPJEAVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-4-5-10(7-12(9)16(17)18)11-8-19-13(15-11)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine?
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 277.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62667234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).