1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C10H14F3N5OS — CID 70483010

IUPAC1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCO)n1
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)6-16-8(14)17-7-2-3-15-9(18-7)20-5-1-4-19/h2-3,19H,1,4-6H2,(H3,14,15,16,17,18)
InChIKeyXOVBGUNDAZPHPH-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.24
Rot. Bonds6

About 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70483010) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70483010
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCO)n1
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)6-16-8(14)17-7-2-3-15-9(18-7)20-5-1-4-19/h2-3,19H,1,4-6H2,(H3,14,15,16,17,18)
InChIKeyXOVBGUNDAZPHPH-UHFFFAOYSA-N
XLogP1.24
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70483010) is 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(SCCCO)n1.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is XOVBGUNDAZPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c11-10(12,13)6-16-8(14)17-7-2-3-15-9(18-7)20-5-1-4-19/h2-3,19H,1,4-6H2,(H3,14,15,16,17,18).
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 309.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70483010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).