2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide

C14H16N4OS — CID 107546227

IUPAC2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCCOc1ccccc1Nc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H16N4OS/c1-3-19-12-7-5-4-6-10(12)17-14-16-9(2)8-11(18-14)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,17,18)
InChIKeyBHMXYQRYTRFSKS-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.56
Rot. Bonds5

About 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide

2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546227) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546227
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCCOc1ccccc1Nc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C14H16N4OS/c1-3-19-12-7-5-4-6-10(12)17-14-16-9(2)8-11(18-14)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,17,18)
InChIKeyBHMXYQRYTRFSKS-UHFFFAOYSA-N
XLogP2.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(2-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109332780
N-[2-(dimethylamino)ethyl]-2-(2-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109325125
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383536
[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326236
2-(2-ethoxyanilino)-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109329813
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-ethoxyphenyl)thiourea
CID 19678089
2-(2-ethoxyanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337616
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330651
2-N-(2-ethoxyphenyl)-4-N-ethyl-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112928782
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930829
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide (CID 107546227) is 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide is CCOc1ccccc1Nc1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is BHMXYQRYTRFSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-3-19-12-7-5-4-6-10(12)17-14-16-9(2)8-11(18-14)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,17,18).
What are the key properties of 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide?
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).