2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide

C15H18N4OS — CID 107546784

IUPAC2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCOc1cccc(CN(C)c2nc(C)cc(C(N)=S)n2)c1
InChIInChI=1S/C15H18N4OS/c1-10-7-13(14(16)21)18-15(17-10)19(2)9-11-5-4-6-12(8-11)20-3/h4-8H,9H2,1-3H3,(H2,16,21)
InChIKeyJNOQBGKAAJKUIW-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.06
Rot. Bonds5

About 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide

2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546784) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107546784
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCOc1cccc(CN(C)c2nc(C)cc(C(N)=S)n2)c1
InChIInChI=1S/C15H18N4OS/c1-10-7-13(14(16)21)18-15(17-10)19(2)9-11-5-4-6-12(8-11)20-3/h4-8H,9H2,1-3H3,(H2,16,21)
InChIKeyJNOQBGKAAJKUIW-UHFFFAOYSA-N
XLogP2.06
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328220
6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107546796
4-methoxy-N,6-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 167840227
4-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541718
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpyrimidine-2,5-diamine
CID 61420405
[2-[(3-methoxyphenyl)methyl-methylamino]-4,6-dimethyl-3-pyridinyl]methanol
CID 61417707
2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107735458
5-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylpyrimidin-2-amine
CID 171328588
6-methyl-2-[methyl(2-methylsulfanylethyl)amino]pyrimidine-4-carbothioamide
CID 107547935
2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide
CID 114767323
4-N-[(3-methoxyphenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80794623
6-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80794627

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide (CID 107546784) is 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide is COc1cccc(CN(C)c2nc(C)cc(C(N)=S)n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is JNOQBGKAAJKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-7-13(14(16)21)18-15(17-10)19(2)9-11-5-4-6-12(8-11)20-3/h4-8H,9H2,1-3H3,(H2,16,21).
What are the key properties of 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide?
2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).