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

C16H22F3N5S2 — CID 111689614

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCc1nc(CCN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)sc1C
InChIInChI=1S/C16H22F3N5S2/c1-4-11-10(2)26-14(23-11)6-8-22-15(20-3)21-7-5-13-24-12(9-25-13)16(17,18)19/h9H,4-8H2,1-3H3,(H2,20,21,22)
InChIKeyNZDPBLDZKCKQNQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.44
Rot. Bonds7

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

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689614) has the molecular formula C16H22F3N5S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689614
Molecular FormulaC16H22F3N5S2
Molecular Weight405.52 g/mol
Exact Mass405.13
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCc1nc(CCN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)sc1C
InChIInChI=1S/C16H22F3N5S2/c1-4-11-10(2)26-14(23-11)6-8-22-15(20-3)21-7-5-13-24-12(9-25-13)16(17,18)19/h9H,4-8H2,1-3H3,(H2,20,21,22)
InChIKeyNZDPBLDZKCKQNQ-UHFFFAOYSA-N
XLogP3.44
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.44
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 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689614) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCc1nc(CCN/C(=N/C)NCCc2nc(C(F)(F)F)cs2)sc1C.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is NZDPBLDZKCKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5S2/c1-4-11-10(2)26-14(23-11)6-8-22-15(20-3)21-7-5-13-24-12(9-25-13)16(17,18)19/h9H,4-8H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 405.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).