N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride

C11H15ClN4S — CID 134118538

IUPACN'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
SMILESCCC(C)c1nsc(/N=C(\Cl)N(C)C)c1C#N
InChIInChI=1S/C11H15ClN4S/c1-5-7(2)9-8(6-13)10(17-15-9)14-11(12)16(3)4/h7H,5H2,1-4H3/b14-11+
InChIKeyYFJDVTKSFPZBJV-SDNWHVSQSA-N
MW270.79 g/mol
LogP3.32
Rot. Bonds3

About N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride

N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride (PubChem CID 134118538) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride.

Molecular Properties

Compound NameN'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
PubChem CID134118538
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC NameN'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
SMILESCCC(C)c1nsc(/N=C(\Cl)N(C)C)c1C#N
InChIInChI=1S/C11H15ClN4S/c1-5-7(2)9-8(6-13)10(17-15-9)14-11(12)16(3)4/h7H,5H2,1-4H3/b14-11+
InChIKeyYFJDVTKSFPZBJV-SDNWHVSQSA-N
XLogP3.32
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 53.32
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The IUPAC name of N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride (CID 134118538) is N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride.
What is the SMILES notation for N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The canonical SMILES for N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride is CCC(C)c1nsc(/N=C(\Cl)N(C)C)c1C#N.
What is the InChIKey of N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The InChIKey is YFJDVTKSFPZBJV-SDNWHVSQSA-N. The full InChI is InChI=1S/C11H15ClN4S/c1-5-7(2)9-8(6-13)10(17-15-9)14-11(12)16(3)4/h7H,5H2,1-4H3/b14-11+.
What are the key properties of N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride has a molecular weight of 270.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride is sourced from PubChem (CID 134118538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).