2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C12H13F3N4S2 — CID 111617486

IUPAC2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N4S2/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18)
InChIKeyKDDGBUUEIAGVAM-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.09
Rot. Bonds4

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

2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617486) has the molecular formula C12H13F3N4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617486
Molecular FormulaC12H13F3N4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N4S2/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18)
InChIKeyKDDGBUUEIAGVAM-UHFFFAOYSA-N
XLogP3.09
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
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

1-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 72020838
2-Methyl-1-(1-thiophen-2-ylpiperidin-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109653351
1-Ethyl-3-(1-thiophen-2-ylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109656343
N'-methyl-4-thiophen-2-yl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109719552
N'-methyl-4-thiophen-2-yl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide
CID 109719553
N-ethyl-4-thiophen-2-yl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109720916
N-ethyl-4-thiophen-2-yl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide
CID 109720917
N-ethyl-4-thiophen-2-yl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109721500
N-ethyl-4-thiophen-2-yl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide
CID 109721501
N'-methyl-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109721510
N'-methyl-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide
CID 109721511
2-Methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617486) is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is KDDGBUUEIAGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S2/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 334.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).