2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile

C12H13N5OS — CID 170895780

IUPAC2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile
SMILESCc1nc(NC=C(C#N)C#N)sc1C(=O)CN(C)C
InChIInChI=1S/C12H13N5OS/c1-8-11(10(18)7-17(2)3)19-12(16-8)15-6-9(4-13)5-14/h6H,7H2,1-3H3,(H,15,16)
InChIKeyYBTVMCLKINELHH-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.54
Rot. Bonds5

About 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile

2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile (PubChem CID 170895780) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile
PubChem CID170895780
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile
SMILESCc1nc(NC=C(C#N)C#N)sc1C(=O)CN(C)C
InChIInChI=1S/C12H13N5OS/c1-8-11(10(18)7-17(2)3)19-12(16-8)15-6-9(4-13)5-14/h6H,7H2,1-3H3,(H,15,16)
InChIKeyYBTVMCLKINELHH-UHFFFAOYSA-N
XLogP1.54
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile (CID 170895780) is 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile is Cc1nc(NC=C(C#N)C#N)sc1C(=O)CN(C)C.
What is the InChIKey of 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile?
The InChIKey is YBTVMCLKINELHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-8-11(10(18)7-17(2)3)19-12(16-8)15-6-9(4-13)5-14/h6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile?
2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile has a molecular weight of 275.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[2-(dimethylamino)acetyl]-4-methyl-1,3-thiazol-2-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 170895780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).