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

C16H18N4O2S — CID 965710

IUPACN-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIInChI=1S/C16H18N4O2S/c21-20(22)14-9-7-12(8-10-14)15-11-23-16(17-15)19-18-13-5-3-1-2-4-6-13/h7-11H,1-6H2,(H,17,19)
InChIKeyQZZAILZNINUTIG-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.84
Rot. Bonds4

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

N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 965710) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID965710
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIInChI=1S/C16H18N4O2S/c21-20(22)14-9-7-12(8-10-14)15-11-23-16(17-15)19-18-13-5-3-1-2-4-6-13/h7-11H,1-6H2,(H,17,19)
InChIKeyQZZAILZNINUTIG-UHFFFAOYSA-N
XLogP4.84
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.84
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 N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 965710) is N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1.
What is the InChIKey of N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is QZZAILZNINUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-20(22)14-9-7-12(8-10-14)15-11-23-16(17-15)19-18-13-5-3-1-2-4-6-13/h7-11H,1-6H2,(H,17,19).
What are the key properties of N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 330.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 965710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).