4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine

C12H13N3O2S — CID 62942170

IUPAC4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H13N3O2S/c1-2-7-13-12-14-10(8-18-12)9-5-3-4-6-11(9)15(16)17/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyVUMHYNFVNJZLRS-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.54
Rot. Bonds5

About 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine

4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine (PubChem CID 62942170) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
PubChem CID62942170
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H13N3O2S/c1-2-7-13-12-14-10(8-18-12)9-5-3-4-6-11(9)15(16)17/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyVUMHYNFVNJZLRS-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine (CID 62942170) is 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine is CCCNc1nc(-c2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine?
The InChIKey is VUMHYNFVNJZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-7-13-12-14-10(8-18-12)9-5-3-4-6-11(9)15(16)17/h3-6,8H,2,7H2,1H3,(H,13,14).
What are the key properties of 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine?
4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine has a molecular weight of 263.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 62942170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).