2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C17H20F3N3S — CID 111997783

IUPAC2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCCSC1
InChIInChI=1S/C17H20F3N3S/c1-21-16(23-15-8-4-10-24-12-15)22-9-3-6-13-5-2-7-14(11-13)17(18,19)20/h2,5,7,11,15H,4,8-10,12H2,1H3,(H2,21,22,23)
InChIKeyOJLKVVQHMDIAIF-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.12
Rot. Bonds2

About 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111997783) has the molecular formula C17H20F3N3S and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111997783
Molecular FormulaC17H20F3N3S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCCSC1
InChIInChI=1S/C17H20F3N3S/c1-21-16(23-15-8-4-10-24-12-15)22-9-3-6-13-5-2-7-14(11-13)17(18,19)20/h2,5,7,11,15H,4,8-10,12H2,1H3,(H2,21,22,23)
InChIKeyOJLKVVQHMDIAIF-UHFFFAOYSA-N
XLogP3.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548785
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994568
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994596
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111990519
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111997783) is 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCCSC1.
What is the InChIKey of 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is OJLKVVQHMDIAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3S/c1-21-16(23-15-8-4-10-24-12-15)22-9-3-6-13-5-2-7-14(11-13)17(18,19)20/h2,5,7,11,15H,4,8-10,12H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 355.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111997783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).