1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

C14H24F3N3OS — CID 119161872

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3OS/c1-18-12(19-8-13(21)6-7-22-9-13)20-11-4-2-10(3-5-11)14(15,16)17/h10-11,21H,2-9H2,1H3,(H2,18,19,20)
InChIKeyPNYPCHQRWJRZOJ-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.14
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 119161872) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID119161872
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3OS/c1-18-12(19-8-13(21)6-7-22-9-13)20-11-4-2-10(3-5-11)14(15,16)17/h10-11,21H,2-9H2,1H3,(H2,18,19,20)
InChIKeyPNYPCHQRWJRZOJ-UHFFFAOYSA-N
XLogP2.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 119161872) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is C/N=C(\NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is PNYPCHQRWJRZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-18-12(19-8-13(21)6-7-22-9-13)20-11-4-2-10(3-5-11)14(15,16)17/h10-11,21H,2-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 339.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 119161872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).