3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

C13H18N4S — CID 3244892

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESCC(C)(C)c1csc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C13H18N4S/c1-13(2,3)11-10-18-12(16-11)17(8-4-6-14)9-5-7-15/h10H,4-5,8-9H2,1-3H3
InChIKeyGURTWRLCPREQFJ-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.07
Rot. Bonds5

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (PubChem CID 3244892) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
PubChem CID3244892
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESCC(C)(C)c1csc(N(CCC#N)CCC#N)n1
InChIInChI=1S/C13H18N4S/c1-13(2,3)11-10-18-12(16-11)17(8-4-6-14)9-5-7-15/h10H,4-5,8-9H2,1-3H3
InChIKeyGURTWRLCPREQFJ-UHFFFAOYSA-N
XLogP3.07
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tebatizole
CID 3085056
4-tert-butyl-N-methyl-1,3-thiazol-2-amine
CID 4175801
4-tert-butyl-N-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-thiazol-2-amine
CID 2123303
2-[1-[(4-Tert-butyl-1,3-thiazol-2-yl)amino]ethylidene]propanedinitrile
CID 8099253
N,N,4-triethyl-1,3-thiazol-2-amine
CID 12787020
4-tert-Butyl-N,N-dimethyl-1,3-thiazol-2-amine
CID 12910384
4-tert-butyl-5-deuterio-N,N-dimethyl-1,3-thiazol-2-amine
CID 134908252
4-(2-fluoropropan-2-yl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 130615029
4-Ethyl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole
CID 71861131
2-(4-Tert-butyl-1,3-thiazol-2-yl)guanidine
CID 2805123
4-tert-butyl-N,N-diethyl-1,3-thiazol-2-amine
CID 12787021
N,N-Dimethyl-4-(propan-2-yl)-1,3-thiazol-2-amine
CID 12846789

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (CID 3244892) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is CC(C)(C)c1csc(N(CCC#N)CCC#N)n1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is GURTWRLCPREQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-13(2,3)11-10-18-12(16-11)17(8-4-6-14)9-5-7-15/h10H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 262.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 3244892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).