2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide

C13H14N4OS — CID 107735458

IUPAC2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)c2cccc(O)c2)n1
InChIInChI=1S/C13H14N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(2)9-4-3-5-10(18)7-9/h3-7,18H,1-2H3,(H2,14,19)
InChIKeyGFOQYDFEJRFMPV-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.89
Rot. Bonds3

About 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide

2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107735458) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107735458
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)c2cccc(O)c2)n1
InChIInChI=1S/C13H14N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(2)9-4-3-5-10(18)7-9/h3-7,18H,1-2H3,(H2,14,19)
InChIKeyGFOQYDFEJRFMPV-UHFFFAOYSA-N
XLogP1.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.89
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

2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547162
2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546784
3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979499
6-methyl-2-[methyl(2-methylsulfanylethyl)amino]pyrimidine-4-carbothioamide
CID 107547935
2-(3-hydroxy-N-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107735200
ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
CID 107546994
3-N-(4,6-dimethylpyrimidin-2-yl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117044722
2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735485
4-(aminomethyl)-N-(3-fluorophenyl)-N,6-dimethylpyrimidin-2-amine
CID 107541895
2-[(4-ethylcyclohexyl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546845
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107546796

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide (CID 107735458) is 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N(C)c2cccc(O)c2)n1.
What is the InChIKey of 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is GFOQYDFEJRFMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(2)9-4-3-5-10(18)7-9/h3-7,18H,1-2H3,(H2,14,19).
What are the key properties of 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide?
2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107735458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).