2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide

C14H16N4S — CID 107547637

IUPAC2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CCc1ccccc1)c1nccc(C(N)=S)n1
InChIInChI=1S/C14H16N4S/c1-18(10-8-11-5-3-2-4-6-11)14-16-9-7-12(17-14)13(15)19/h2-7,9H,8,10H2,1H3,(H2,15,19)
InChIKeyXGAGOSCOOBBENG-UHFFFAOYSA-N
MW272.38 g/mol
LogP1.79
Rot. Bonds5

About 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide

2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547637) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
PubChem CID107547637
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CCc1ccccc1)c1nccc(C(N)=S)n1
InChIInChI=1S/C14H16N4S/c1-18(10-8-11-5-3-2-4-6-11)14-16-9-7-12(17-14)13(15)19/h2-7,9H,8,10H2,1H3,(H2,15,19)
InChIKeyXGAGOSCOOBBENG-UHFFFAOYSA-N
XLogP1.79
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
CID 107546787
2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136906340
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
4-[methyl(2-phenylethyl)amino]pyridine-2-carboxamide
CID 75509679
2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
CID 107546750
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492
4-N-benzyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112889417
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide (CID 107547637) is 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide is CN(CCc1ccccc1)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is XGAGOSCOOBBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-18(10-8-11-5-3-2-4-6-11)14-16-9-7-12(17-14)13(15)19/h2-7,9H,8,10H2,1H3,(H2,15,19).
What are the key properties of 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide?
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).