1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C16H29F3IN3S — CID 119158314

IUPAC1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N3S.HI/c1-2-20-15(21-11-12-7-9-23-10-8-12)22-14-5-3-13(4-6-14)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeySLRDSPBEVXZZKJ-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.42
Rot. Bonds4

About 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 119158314) has the molecular formula C16H29F3IN3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID119158314
Molecular FormulaC16H29F3IN3S
Molecular Weight479.39 g/mol
Exact Mass479.11
IUPAC Name1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N3S.HI/c1-2-20-15(21-11-12-7-9-23-10-8-12)22-14-5-3-13(4-6-14)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeySLRDSPBEVXZZKJ-UHFFFAOYSA-N
XLogP4.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.42
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[[4-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111992352
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158744
1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140580
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158630
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-ethyl-3-(4-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111255562
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111990922
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404912
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190257

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 119158314) is 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CC1CCSCC1)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is SLRDSPBEVXZZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3S.HI/c1-2-20-15(21-11-12-7-9-23-10-8-12)22-14-5-3-13(4-6-14)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 479.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 119158314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).