4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine

C14H17N3O2S — CID 174599147

IUPAC4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine
SMILESCCCCc1csc(NC(c2ccccc2)[N+](=O)[O-])n1
InChIInChI=1S/C14H17N3O2S/c1-2-3-9-12-10-20-14(15-12)16-13(17(18)19)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,15,16)
InChIKeyOQDBSBHUVSWYEK-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.87
Rot. Bonds7

About 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine

4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 174599147) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine
PubChem CID174599147
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine
SMILESCCCCc1csc(NC(c2ccccc2)[N+](=O)[O-])n1
InChIInChI=1S/C14H17N3O2S/c1-2-3-9-12-10-20-14(15-12)16-13(17(18)19)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,15,16)
InChIKeyOQDBSBHUVSWYEK-UHFFFAOYSA-N
XLogP3.87
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine (CID 174599147) is 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine is CCCCc1csc(NC(c2ccccc2)[N+](=O)[O-])n1.
What is the InChIKey of 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is OQDBSBHUVSWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-3-9-12-10-20-14(15-12)16-13(17(18)19)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,15,16).
What are the key properties of 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine?
4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 291.38 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[nitro(phenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 174599147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).