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

C14H17F3N4S2 — CID 111687848

IUPAC1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H17F3N4S2/c1-2-18-13(20-7-10-4-6-22-8-10)19-5-3-12-21-11(9-23-12)14(15,16)17/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19,20)
InChIKeyHTOMXJTXCMCOLR-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.52
Rot. Bonds6

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

1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687848) has the molecular formula C14H17F3N4S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687848
Molecular FormulaC14H17F3N4S2
Molecular Weight362.45 g/mol
Exact Mass362.08
IUPAC Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H17F3N4S2/c1-2-18-13(20-7-10-4-6-22-8-10)19-5-3-12-21-11(9-23-12)14(15,16)17/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19,20)
InChIKeyHTOMXJTXCMCOLR-UHFFFAOYSA-N
XLogP3.52
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687848) is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\Cc1ccsc1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is HTOMXJTXCMCOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4S2/c1-2-18-13(20-7-10-4-6-22-8-10)19-5-3-12-21-11(9-23-12)14(15,16)17/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 362.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).