4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine

C14H19N3S — CID 56972596

IUPAC4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCCCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C14H19N3S/c1-3-4-5-9-17-12(2)11-18-14(17)16-13-7-6-8-15-10-13/h6-8,10-11H,3-5,9H2,1-2H3/b16-14-
InChIKeyPFHRPLRWTURVLY-PEZBUJJGSA-N
MW261.39 g/mol
LogP3.68
Rot. Bonds5

About 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine

4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 56972596) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID56972596
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCCCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C14H19N3S/c1-3-4-5-9-17-12(2)11-18-14(17)16-13-7-6-8-15-10-13/h6-8,10-11H,3-5,9H2,1-2H3/b16-14-
InChIKeyPFHRPLRWTURVLY-PEZBUJJGSA-N
XLogP3.68
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 56972596) is 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine is CCCCCn1c(C)cs/c1=N\c1cccnc1.
What is the InChIKey of 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is PFHRPLRWTURVLY-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-4-5-9-17-12(2)11-18-14(17)16-13-7-6-8-15-10-13/h6-8,10-11H,3-5,9H2,1-2H3/b16-14-.
What are the key properties of 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 261.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pentyl-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 56972596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).