2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

C14H15FN4S — CID 107547162

IUPAC2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCCN(c1cccc(F)c1)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H15FN4S/c1-3-19(11-6-4-5-10(15)8-11)14-17-9(2)7-12(18-14)13(16)20/h4-8H,3H2,1-2H3,(H2,16,20)
InChIKeySDBSDIREHQRGDD-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.72
Rot. Bonds4

About 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547162) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547162
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCCN(c1cccc(F)c1)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H15FN4S/c1-3-19(11-6-4-5-10(15)8-11)14-17-9(2)7-12(18-14)13(16)20/h4-8H,3H2,1-2H3,(H2,16,20)
InChIKeySDBSDIREHQRGDD-UHFFFAOYSA-N
XLogP2.72
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.72
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

6-chloro-2-N-ethyl-2-N-(3-fluorophenyl)pyridine-2,3-diamine
CID 115474017
3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
CID 80511154
2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107735458
2-(N-ethyl-4-fluoroanilino)-6-methylpyrimidine-4-carboxylic acid
CID 107553719
2-(N-ethyl-3-methylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328818
4-(aminomethyl)-N-ethyl-6-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 107541694
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
N-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)hydroxylamine
CID 19893957
6-chloro-N-ethyl-N-(3-fluorophenyl)-2-methylpyrimidin-4-amine
CID 62480942
4-(aminomethyl)-N-(3-fluorophenyl)-N,6-dimethylpyrimidin-2-amine
CID 107541895
N-ethyl-2-(N-ethylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109336345
4-(N-ethyl-3-fluoroanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060103

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (CID 107547162) is 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is CCN(c1cccc(F)c1)c1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is SDBSDIREHQRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-3-19(11-6-4-5-10(15)8-11)14-17-9(2)7-12(18-14)13(16)20/h4-8H,3H2,1-2H3,(H2,16,20).
What are the key properties of 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 290.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).