[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium

C15H19N4S2+ — CID 8812347

IUPAC[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1csc([C@H](C#N)/C=N/C[C@@H](c2cccs2)[NH+](C)C)n1
InChIInChI=1S/C15H18N4S2/c1-11-10-21-15(18-11)12(7-16)8-17-9-13(19(2)3)14-5-4-6-20-14/h4-6,8,10,12-13H,9H2,1-3H3/p+1/b17-8+/t12-,13+/m1/s1
InChIKeyXURNSOBHSBCUMX-USBFOUBNSA-O
MW319.48 g/mol
LogP2.08
Rot. Bonds6

About [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 8812347) has the molecular formula C15H19N4S2+ and a molecular weight of 319.48 g/mol. Its IUPAC name is [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID8812347
Molecular FormulaC15H19N4S2+
Molecular Weight319.48 g/mol
Exact Mass319.10
IUPAC Name[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1csc([C@H](C#N)/C=N/C[C@@H](c2cccs2)[NH+](C)C)n1
InChIInChI=1S/C15H18N4S2/c1-11-10-21-15(18-11)12(7-16)8-17-9-13(19(2)3)14-5-4-6-20-14/h4-6,8,10,12-13H,9H2,1-3H3/p+1/b17-8+/t12-,13+/m1/s1
InChIKeyXURNSOBHSBCUMX-USBFOUBNSA-O
XLogP2.08
TPSA53.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 8812347) is [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium is Cc1csc([C@H](C#N)/C=N/C[C@@H](c2cccs2)[NH+](C)C)n1.
What is the InChIKey of [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is XURNSOBHSBCUMX-USBFOUBNSA-O. The full InChI is InChI=1S/C15H18N4S2/c1-11-10-21-15(18-11)12(7-16)8-17-9-13(19(2)3)14-5-4-6-20-14/h4-6,8,10,12-13H,9H2,1-3H3/p+1/b17-8+/t12-,13+/m1/s1.
What are the key properties of [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 319.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 8812347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).