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

C12H12N4O2S — CID 4042353

IUPAC4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
SMILESCC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C12H12N4O2S/c1-8(2)14-15-12-13-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3,(H,13,15)
InChIKeyRHCSXOMRNOOFDS-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.53
Rot. Bonds4

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

4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine (PubChem CID 4042353) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
PubChem CID4042353
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
SMILESCC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C12H12N4O2S/c1-8(2)14-15-12-13-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3,(H,13,15)
InChIKeyRHCSXOMRNOOFDS-UHFFFAOYSA-N
XLogP3.53
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine (CID 4042353) is 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine is CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The InChIKey is RHCSXOMRNOOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8(2)14-15-12-13-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3,(H,13,15).
What are the key properties of 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine has a molecular weight of 276.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine is sourced from PubChem (CID 4042353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).