2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide

C14H16N4OS — CID 107546787

IUPAC2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
SMILESCOc1ccccc1CN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-12(10)19-2)14-16-8-7-11(17-14)13(15)20/h3-8H,9H2,1-2H3,(H2,15,20)
InChIKeySZUQJCXAZNMXAJ-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.76
Rot. Bonds5

About 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide

2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide (PubChem CID 107546787) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
PubChem CID107546787
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
SMILESCOc1ccccc1CN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-12(10)19-2)14-16-8-7-11(17-14)13(15)20/h3-8H,9H2,1-2H3,(H2,15,20)
InChIKeySZUQJCXAZNMXAJ-UHFFFAOYSA-N
XLogP1.76
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.76
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

3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
CID 62684959
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
N-[(2-methoxyphenyl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 171327101
4-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541722
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-4-carbothioamide
CID 107546852
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide (CID 107546787) is 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide is COc1ccccc1CN(C)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide?
The InChIKey is SZUQJCXAZNMXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-18(9-10-5-3-4-6-12(10)19-2)14-16-8-7-11(17-14)13(15)20/h3-8H,9H2,1-2H3,(H2,15,20).
What are the key properties of 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide?
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).