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

C12H13N3S — CID 5150870

IUPAC4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
SMILESCC(C)=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H13N3S/c1-9(2)14-15-12-13-11(8-16-12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,15)
InChIKeySIGXFKDDWLYFHN-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.62
Rot. Bonds3

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

4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine (PubChem CID 5150870) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
PubChem CID5150870
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
SMILESCC(C)=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C12H13N3S/c1-9(2)14-15-12-13-11(8-16-12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,15)
InChIKeySIGXFKDDWLYFHN-UHFFFAOYSA-N
XLogP3.62
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.62
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 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The IUPAC name of 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine (CID 5150870) is 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The canonical SMILES for 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine is CC(C)=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
The InChIKey is SIGXFKDDWLYFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9(2)14-15-12-13-11(8-16-12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,15).
What are the key properties of 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine?
4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine has a molecular weight of 231.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine is sourced from PubChem (CID 5150870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).