2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C16H23F3N6S — CID 111688270

IUPAC2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C16H23F3N6S/c1-10-12(11(2)25(4)24-10)5-7-21-15(20-3)22-8-6-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22)
InChIKeyPSBYOXSASLPHAV-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.46
Rot. Bonds6

About 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111688270) has the molecular formula C16H23F3N6S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111688270
Molecular FormulaC16H23F3N6S
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C16H23F3N6S/c1-10-12(11(2)25(4)24-10)5-7-21-15(20-3)22-8-6-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22)
InChIKeyPSBYOXSASLPHAV-UHFFFAOYSA-N
XLogP2.46
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111688270) is 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is PSBYOXSASLPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6S/c1-10-12(11(2)25(4)24-10)5-7-21-15(20-3)22-8-6-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 388.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111688270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).