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

C11H16F4N6S — CID 21298702

IUPAC1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESNCCCSc1nccc(N/C(N)=N/CC(F)(F)C(F)F)n1
InChIInChI=1S/C11H16F4N6S/c12-8(13)11(14,15)6-19-9(17)20-7-2-4-18-10(21-7)22-5-1-3-16/h2,4,8H,1,3,5-6,16H2,(H3,17,18,19,20,21)
InChIKeyVBUUVDVXYNVZGN-UHFFFAOYSA-N
MW340.35 g/mol
LogP1.54
Rot. Bonds8

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

1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (PubChem CID 21298702) has the molecular formula C11H16F4N6S and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
PubChem CID21298702
Molecular FormulaC11H16F4N6S
Molecular Weight340.35 g/mol
Exact Mass340.11
IUPAC Name1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESNCCCSc1nccc(N/C(N)=N/CC(F)(F)C(F)F)n1
InChIInChI=1S/C11H16F4N6S/c12-8(13)11(14,15)6-19-9(17)20-7-2-4-18-10(21-7)22-5-1-3-16/h2,4,8H,1,3,5-6,16H2,(H3,17,18,19,20,21)
InChIKeyVBUUVDVXYNVZGN-UHFFFAOYSA-N
XLogP1.54
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.54
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

2-(Methylthio)pyrimidin-4-amine
CID 259225
4-Pyrimidinamine, 2-(ethylthio)-
CID 565730
Pyrimidine, 2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78584
4-Pyrimidinamine, 2,2'-(1,3-propanediylbis(thio))bis-
CID 3078954
2-(Pentylsulfanyl)pyrimidin-4-amine
CID 308588
1-[2-(Pyrimidin-2-ylamino)ethyl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
CID 47066716
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
CID 72887542
2-Pentafluoroethylthiopyrimidine
CID 6421267
2-(3,3-Difluoroprop-2-enylsulfanyl)pyrimidine
CID 11095352
Fluor oethylthiopyrimidine
CID 119088079
N-methyl-4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883781
N-(2-aminoethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanamide
CID 13883783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The IUPAC name of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (CID 21298702) is 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The canonical SMILES for 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is NCCCSc1nccc(N/C(N)=N/CC(F)(F)C(F)F)n1.
What is the InChIKey of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The InChIKey is VBUUVDVXYNVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F4N6S/c12-8(13)11(14,15)6-19-9(17)20-7-2-4-18-10(21-7)22-5-1-3-16/h2,4,8H,1,3,5-6,16H2,(H3,17,18,19,20,21).
What are the key properties of 1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
1-[2-(3-aminopropylsulfanyl)pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine has a molecular weight of 340.35 g/mol, XLogP of 1.54, 8 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-(2,2,3,3-tetrafluoropropyl)guanidine is sourced from PubChem (CID 21298702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).