N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine

C14H17N3S — CID 2878061

IUPACN-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCCC(C)=NNc1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C14H17N3S/c1-4-10(2)16-17-14-15-13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyRDXYJJXWOKJWSR-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.32
Rot. Bonds4

About N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine

N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 2878061) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine
PubChem CID2878061
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCCC(C)=NNc1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C14H17N3S/c1-4-10(2)16-17-14-15-13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyRDXYJJXWOKJWSR-UHFFFAOYSA-N
XLogP4.32
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine (CID 2878061) is N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine is CCC(C)=NNc1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is RDXYJJXWOKJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-4-10(2)16-17-14-15-13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,15,17).
What are the key properties of N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine?
N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 259.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylideneamino)-5-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2878061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).