1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H16F3N9O2S — CID 173406433

IUPAC1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCC/N=c2\[nH][s+]([O-])nc2N)n1
InChIInChI=1S/C12H16F3N9O2S/c13-12(14,15)6-20-10(17)21-7-2-4-19-11(22-7)26-5-1-3-18-9-8(16)23-27(25)24-9/h2,4H,1,3,5-6H2,(H2,16,23)(H,18,24)(H3,17,19,20,21,22)
InChIKeyYWBUKPPHANMQJM-UHFFFAOYSA-N
MW407.38 g/mol
LogP0.17
Rot. Bonds7

About 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 173406433) has the molecular formula C12H16F3N9O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID173406433
Molecular FormulaC12H16F3N9O2S
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(OCCC/N=c2\[nH][s+]([O-])nc2N)n1
InChIInChI=1S/C12H16F3N9O2S/c13-12(14,15)6-20-10(17)21-7-2-4-19-11(22-7)26-5-1-3-18-9-8(16)23-27(25)24-9/h2,4H,1,3,5-6H2,(H2,16,23)(H,18,24)(H3,17,19,20,21,22)
InChIKeyYWBUKPPHANMQJM-UHFFFAOYSA-N
XLogP0.17
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70482276
1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70474860
1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279822
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298746
1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173403065
1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
CID 21298875
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
CID 88630998
3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
CID 88779446
(Z)-4-[1-methyl-2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-ium-1-yl]oxy-4-oxobut-2-enoic acid
CID 173425100
but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298730

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 173406433) is 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccnc(OCCC/N=c2\[nH][s+]([O-])nc2N)n1.
What is the InChIKey of 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is YWBUKPPHANMQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N9O2S/c13-12(14,15)6-20-10(17)21-7-2-4-19-11(22-7)26-5-1-3-18-9-8(16)23-27(25)24-9/h2,4H,1,3,5-6H2,(H2,16,23)(H,18,24)(H3,17,19,20,21,22).
What are the key properties of 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 407.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 173406433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).