3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide

C11H17FN4S — CID 114045573

IUPAC3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide
SMILESCCc1ncnc(N(C)C(C)CC(N)=S)c1F
InChIInChI=1S/C11H17FN4S/c1-4-8-10(12)11(15-6-14-8)16(3)7(2)5-9(13)17/h6-7H,4-5H2,1-3H3,(H2,13,17)
InChIKeyCFFLRRMCDQQVIP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.68
Rot. Bonds5

About 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide

3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide (PubChem CID 114045573) has the molecular formula C11H17FN4S and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide
PubChem CID114045573
Molecular FormulaC11H17FN4S
Molecular Weight256.35 g/mol
Exact Mass256.12
IUPAC Name3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide
SMILESCCc1ncnc(N(C)C(C)CC(N)=S)c1F
InChIInChI=1S/C11H17FN4S/c1-4-8-10(12)11(15-6-14-8)16(3)7(2)5-9(13)17/h6-7H,4-5H2,1-3H3,(H2,13,17)
InChIKeyCFFLRRMCDQQVIP-UHFFFAOYSA-N
XLogP1.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]propanoate
CID 133420419
3-[(6-ethyl-5-fluoropyrimidin-4-yl)-propan-2-ylamino]propan-1-ol
CID 114045771
N'-(6-ethyl-5-fluoropyrimidin-4-yl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 114045824
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
CID 106795818
3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
CID 106875298
2-[(6-ethyl-5-fluoropyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 114045772
ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 63223834
3-[methyl(pyridin-4-yl)amino]butanethioamide
CID 63223974
3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide
CID 136973209
3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
CID 64830447
3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide
CID 104730031
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)-methylamino]butanethioamide
CID 65272274

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide?
The IUPAC name of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide (CID 114045573) is 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide.
What is the SMILES notation for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide?
The canonical SMILES for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide is CCc1ncnc(N(C)C(C)CC(N)=S)c1F.
What is the InChIKey of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide?
The InChIKey is CFFLRRMCDQQVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4S/c1-4-8-10(12)11(15-6-14-8)16(3)7(2)5-9(13)17/h6-7H,4-5H2,1-3H3,(H2,13,17).
What are the key properties of 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide?
3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide has a molecular weight of 256.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide is sourced from PubChem (CID 114045573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).