3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide

C10H12FN5S — CID 123468932

IUPAC3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide
SMILES[H]/N=C/C(/C=N/C)c1cc(F)/c(=N\[H])n(C(N)=S)c1
InChIInChI=1S/C10H12FN5S/c1-15-4-7(3-12)6-2-8(11)9(13)16(5-6)10(14)17/h2-5,7,12-13H,1H3,(H2,14,17)/b12-3+,13-9+,15-4+
InChIKeyNSRKMEFOIZHIQD-NVZYPOEZSA-N
MW253.31 g/mol
LogP0.63
Rot. Bonds3

About 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide

3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide (PubChem CID 123468932) has the molecular formula C10H12FN5S and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide.

Molecular Properties

Compound Name3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide
PubChem CID123468932
Molecular FormulaC10H12FN5S
Molecular Weight253.31 g/mol
Exact Mass253.08
IUPAC Name3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide
SMILES[H]/N=C/C(/C=N/C)c1cc(F)/c(=N\[H])n(C(N)=S)c1
InChIInChI=1S/C10H12FN5S/c1-15-4-7(3-12)6-2-8(11)9(13)16(5-6)10(14)17/h2-5,7,12-13H,1H3,(H2,14,17)/b12-3+,13-9+,15-4+
InChIKeyNSRKMEFOIZHIQD-NVZYPOEZSA-N
XLogP0.63
TPSA91.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide?
The IUPAC name of 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide (CID 123468932) is 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide.
What is the SMILES notation for 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide?
The canonical SMILES for 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide is [H]/N=C/C(/C=N/C)c1cc(F)/c(=N\[H])n(C(N)=S)c1.
What is the InChIKey of 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide?
The InChIKey is NSRKMEFOIZHIQD-NVZYPOEZSA-N. The full InChI is InChI=1S/C10H12FN5S/c1-15-4-7(3-12)6-2-8(11)9(13)16(5-6)10(14)17/h2-5,7,12-13H,1H3,(H2,14,17)/b12-3+,13-9+,15-4+.
What are the key properties of 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide?
3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide has a molecular weight of 253.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-imino-5-(1-imino-3-methyliminopropan-2-yl)pyridine-1-carbothioamide is sourced from PubChem (CID 123468932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).