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

C10H15F3N6S — CID 21298711

IUPAC1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N6S/c11-10(12,13)6-17-8(15)18-7-2-4-16-9(19-7)20-5-1-3-14/h2,4H,1,3,5-6,14H2,(H3,15,16,17,18,19)
InChIKeyINGPHSZPCRSYLB-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.21
Rot. Bonds6

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

1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298711) has the molecular formula C10H15F3N6S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298711
Molecular FormulaC10H15F3N6S
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H15F3N6S/c11-10(12,13)6-17-8(15)18-7-2-4-16-9(19-7)20-5-1-3-14/h2,4H,1,3,5-6,14H2,(H3,15,16,17,18,19)
InChIKeyINGPHSZPCRSYLB-UHFFFAOYSA-N
XLogP1.21
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.21
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-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298711) is 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is INGPHSZPCRSYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N6S/c11-10(12,13)6-17-8(15)18-7-2-4-16-9(19-7)20-5-1-3-14/h2,4H,1,3,5-6,14H2,(H3,15,16,17,18,19).
What are the key properties of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 308.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).