3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine

C12H19N5S — CID 134111928

IUPAC3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine
SMILESCC/N=C(/Nc1snc(C(C)C)c1C#N)N(C)C
InChIInChI=1S/C12H19N5S/c1-6-14-12(17(4)5)15-11-9(7-13)10(8(2)3)16-18-11/h8H,6H2,1-5H3,(H,14,15)
InChIKeyIXMTYSARBNUWFV-UHFFFAOYSA-N
MW265.39 g/mol
LogP2.49
Rot. Bonds3

About 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine

3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine (PubChem CID 134111928) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine
PubChem CID134111928
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine
SMILESCC/N=C(/Nc1snc(C(C)C)c1C#N)N(C)C
InChIInChI=1S/C12H19N5S/c1-6-14-12(17(4)5)15-11-9(7-13)10(8(2)3)16-18-11/h8H,6H2,1-5H3,(H,14,15)
InChIKeyIXMTYSARBNUWFV-UHFFFAOYSA-N
XLogP2.49
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide
CID 15280155
3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1,1-bis(prop-2-enyl)urea
CID 134119303
N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride
CID 21426761
3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-1-cyclohexyl-1-propan-2-ylurea
CID 134086666
N'-(3-butan-2-yl-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
CID 134118538
3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 130687983
3-[(3-amino-4-cyano-1,2-thiazol-5-yl)amino]-N,N-dimethylpropanamide
CID 103383150
3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
CID 130646571
N'-[4-[(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66691323
3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 133337969
4-cyano-5-(2-ethylbutanoylamino)-N,N,3-trimethylthiophene-2-carboxamide
CID 10402972
3-chloro-5-(3-hydroxybutan-2-ylamino)-1,2-thiazole-4-carbonitrile
CID 130628670

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine?
The IUPAC name of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine (CID 134111928) is 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine.
What is the SMILES notation for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine?
The canonical SMILES for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine is CC/N=C(/Nc1snc(C(C)C)c1C#N)N(C)C.
What is the InChIKey of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine?
The InChIKey is IXMTYSARBNUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-6-14-12(17(4)5)15-11-9(7-13)10(8(2)3)16-18-11/h8H,6H2,1-5H3,(H,14,15).
What are the key properties of 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine?
3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine has a molecular weight of 265.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-2-ethyl-1,1-dimethylguanidine is sourced from PubChem (CID 134111928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).