N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide

C16H21N3S — CID 123946042

IUPACN'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide
SMILESC/N=C(\C)N(Cc1cccc(-c2nccs2)c1)C(C)C
InChIInChI=1S/C16H21N3S/c1-12(2)19(13(3)17-4)11-14-6-5-7-15(10-14)16-18-8-9-20-16/h5-10,12H,11H2,1-4H3/b17-13+
InChIKeyUXMGGSWSQFTUFX-GHRIWEEISA-N
MW287.43 g/mol
LogP4.07
Rot. Bonds4

About N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide

N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide (PubChem CID 123946042) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide
PubChem CID123946042
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide
SMILESC/N=C(\C)N(Cc1cccc(-c2nccs2)c1)C(C)C
InChIInChI=1S/C16H21N3S/c1-12(2)19(13(3)17-4)11-14-6-5-7-15(10-14)16-18-8-9-20-16/h5-10,12H,11H2,1-4H3/b17-13+
InChIKeyUXMGGSWSQFTUFX-GHRIWEEISA-N
XLogP4.07
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanimidamide
CID 123278346
N,N-dimethyl-1-[3-(1,3-thiazol-2-yl)phenyl]methanamine
CID 173380030
3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014455
N-[3-[3-(1,3-thiazol-2-yl)phenyl]propyl]acetamide
CID 142902094
4-methyl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 144669416
3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014051
N-benzyl-N-methyl-3-(1,3-thiazol-2-yl)benzamide
CID 110372097
1-(4-methylphenyl)-3-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014523
2-(3-propan-2-ylphenyl)-1,3-thiazole
CID 22945701
2-(3-prop-2-enylphenyl)-1,3-thiazole
CID 141281428
N-[2-(dimethylsulfamoyl)ethyl]-3-(1,3-thiazol-2-yl)benzamide
CID 118780626

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide?
The IUPAC name of N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide (CID 123946042) is N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide.
What is the SMILES notation for N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide?
The canonical SMILES for N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide is C/N=C(\C)N(Cc1cccc(-c2nccs2)c1)C(C)C.
What is the InChIKey of N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide?
The InChIKey is UXMGGSWSQFTUFX-GHRIWEEISA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)19(13(3)17-4)11-14-6-5-7-15(10-14)16-18-8-9-20-16/h5-10,12H,11H2,1-4H3/b17-13+.
What are the key properties of N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide?
N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide has a molecular weight of 287.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide is sourced from PubChem (CID 123946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).