2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3OS — CID 111989367

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1
InChIInChI=1S/C12H22F3N3OS/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyNSOVODPWCQDVFS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.02
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111989367) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111989367
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1
InChIInChI=1S/C12H22F3N3OS/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyNSOVODPWCQDVFS-UHFFFAOYSA-N
XLogP2.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111989367) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(SC)CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is NSOVODPWCQDVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-16-10(17-6-3-12(13,14)15)18-9-11(20-2)4-7-19-8-5-11/h3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 313.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111989367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).