2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide

C15H18N4S — CID 107547600

IUPAC2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCCc1ccccc1CNc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C15H18N4S/c1-3-11-6-4-5-7-12(11)9-17-15-18-10(2)8-13(19-15)14(16)20/h4-8H,3,9H2,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyBFONNZPQXJTKMV-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide

2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547600) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107547600
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCCc1ccccc1CNc1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C15H18N4S/c1-3-11-6-4-5-7-12(11)9-17-15-18-10(2)8-13(19-15)14(16)20/h4-8H,3,9H2,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyBFONNZPQXJTKMV-UHFFFAOYSA-N
XLogP2.59
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
6-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-4-carbothioamide
CID 107547389
2-(2-ethylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548555
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
N-(2-ethylphenyl)-6-methyl-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327397
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546227
N-(4-ethylphenyl)-6-methyl-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327398
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
6-methyl-2-[(2-methylcyclopropyl)methylamino]pyrimidine-4-carbothioamide
CID 107548041

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide (CID 107547600) is 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide is CCc1ccccc1CNc1nc(C)cc(C(N)=S)n1.
What is the InChIKey of 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is BFONNZPQXJTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-11-6-4-5-7-12(11)9-17-15-18-10(2)8-13(19-15)14(16)20/h4-8H,3,9H2,1-2H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide?
2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).