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

C13H17N3S — CID 4540494

IUPAC3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C13H17N3S/c1-3-4-8-16-11(2)10-17-13(16)15-12-6-5-7-14-9-12/h5-7,9-10H,3-4,8H2,1-2H3/b15-13-
InChIKeyHYUBOBHEJIXRQE-SQFISAMPSA-N
MW247.37 g/mol
LogP3.29
Rot. Bonds4

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

3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 4540494) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID4540494
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C13H17N3S/c1-3-4-8-16-11(2)10-17-13(16)15-12-6-5-7-14-9-12/h5-7,9-10H,3-4,8H2,1-2H3/b15-13-
InChIKeyHYUBOBHEJIXRQE-SQFISAMPSA-N
XLogP3.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-(pyridin-3-yl)piperazine
CID 10058072
1-(Pyridin-3-yl)guanidine
CID 10419235
3-Pyridinamine, N,N-dimethyl-
CID 123378
2-Ethyl-1-pyridin-3-yl-isothiourea; hydrochloride
CID 10631254
2-Ethyl-1-pyridin-4-yl-isothiourea; hydrofluoride
CID 10631255
4-Methyl-1-(pyridin-3-yl)-homopiperazine
CID 22053518
3-Pyridyl isothiocyanate
CID 2737242
Thiadiazolidinone (TDZD) deriv. 25
CID 6539152
3-(cyclohexylmethyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 3899146
3-(5-Azido-pyridin-3-ylmethyl)-3H-thiazol-2-ylideneamine
CID 10922391
N-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridin-3-amine
CID 10954348
N-(1-methyl-4,5-dihydroimidazol-2-yl)pyridin-3-amine
CID 11030350

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 4540494) is 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine is CCCCn1c(C)cs/c1=N\c1cccnc1.
What is the InChIKey of 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is HYUBOBHEJIXRQE-SQFISAMPSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-4-8-16-11(2)10-17-13(16)15-12-6-5-7-14-9-12/h5-7,9-10H,3-4,8H2,1-2H3/b15-13-.
What are the key properties of 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 247.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 4540494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).