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

C11H13F3N6S — CID 21279772

IUPAC1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H3,16,17,18,19,20)
InChIKeyHKRDXQCSFJGOLB-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.16
Rot. Bonds6

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

1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279772) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279772
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H3,16,17,18,19,20)
InChIKeyHKRDXQCSFJGOLB-UHFFFAOYSA-N
XLogP2.16
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279772) is 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HKRDXQCSFJGOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H3,16,17,18,19,20).
What are the key properties of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 318.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).