3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate

C22H30N2OS — CID 90473061

IUPAC3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate
SMILESCC(C)C(C)O/C(=N\c1cccnc1)SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2OS/c1-16(2)17(3)25-21(24-20-8-7-13-23-14-20)26-15-18-9-11-19(12-10-18)22(4,5)6/h7-14,16-17H,15H2,1-6H3/b24-21+
InChIKeyUNSBGTGBLZJZFJ-DARPEHSRSA-N
MW370.56 g/mol
LogP6.36
Rot. Bonds5

About 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate

3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate (PubChem CID 90473061) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate.

Molecular Properties

Compound Name3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate
PubChem CID90473061
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate
SMILESCC(C)C(C)O/C(=N\c1cccnc1)SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2OS/c1-16(2)17(3)25-21(24-20-8-7-13-23-14-20)26-15-18-9-11-19(12-10-18)22(4,5)6/h7-14,16-17H,15H2,1-6H3/b24-21+
InChIKeyUNSBGTGBLZJZFJ-DARPEHSRSA-N
XLogP6.36
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
CID 21151441
1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
CID 3039835
1-(4-tert-butylphenyl)-2-pyridin-3-ylpropan-2-ol
CID 13120935
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
(2R)-2-(4-tert-butylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40609627
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
(4-tert-butylphenyl)methyl N-pyridin-3-ylcarbamate
CID 1213745
1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol
CID 70482599
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate?
The IUPAC name of 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate (CID 90473061) is 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate.
What is the SMILES notation for 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate?
The canonical SMILES for 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate is CC(C)C(C)O/C(=N\c1cccnc1)SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate?
The InChIKey is UNSBGTGBLZJZFJ-DARPEHSRSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-16(2)17(3)25-21(24-20-8-7-13-23-14-20)26-15-18-9-11-19(12-10-18)22(4,5)6/h7-14,16-17H,15H2,1-6H3/b24-21+.
What are the key properties of 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate?
3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate has a molecular weight of 370.56 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate is sourced from PubChem (CID 90473061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).