3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C19H17N3S2 — CID 8821699

IUPAC3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1ccc([C@@H](/N=C/C(C#N)c2nc(C)cs2)c2cccs2)cc1
InChIInChI=1S/C19H17N3S2/c1-13-5-7-15(8-6-13)18(17-4-3-9-23-17)21-11-16(10-20)19-22-14(2)12-24-19/h3-9,11-12,16,18H,1-2H3/b21-11+/t16?,18-/m1/s1
InChIKeyGXXWECDPJOLJRF-IVODYXHKSA-N
MW351.50 g/mol
LogP5.29
Rot. Bonds5

About 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821699) has the molecular formula C19H17N3S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8821699
Molecular FormulaC19H17N3S2
Molecular Weight351.50 g/mol
Exact Mass351.09
IUPAC Name3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1ccc([C@@H](/N=C/C(C#N)c2nc(C)cs2)c2cccs2)cc1
InChIInChI=1S/C19H17N3S2/c1-13-5-7-15(8-6-13)18(17-4-3-9-23-17)21-11-16(10-20)19-22-14(2)12-24-19/h3-9,11-12,16,18H,1-2H3/b21-11+/t16?,18-/m1/s1
InChIKeyGXXWECDPJOLJRF-IVODYXHKSA-N
XLogP5.29
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8812347
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile
CID 8812650
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]iminopropanenitrile
CID 8821627
(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812378
(2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812492
(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811081
3-[(2R)-2-(diethylamino)-2-phenylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812706
(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821716
(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812485
(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812268
(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811492
3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811959

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821699) is 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1ccc([C@@H](/N=C/C(C#N)c2nc(C)cs2)c2cccs2)cc1.
What is the InChIKey of 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is GXXWECDPJOLJRF-IVODYXHKSA-N. The full InChI is InChI=1S/C19H17N3S2/c1-13-5-7-15(8-6-13)18(17-4-3-9-23-17)21-11-16(10-20)19-22-14(2)12-24-19/h3-9,11-12,16,18H,1-2H3/b21-11+/t16?,18-/m1/s1.
What are the key properties of 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 351.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).