2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide

C11H14N6S — CID 107547407

IUPAC2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCN(Cc1nccn1C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H14N6S/c1-16-6-5-13-9(16)7-17(2)11-14-4-3-8(15-11)10(12)18/h3-6H,7H2,1-2H3,(H2,12,18)
InChIKeyLIGAJRQPCWIFFA-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.48
Rot. Bonds4

About 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide

2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide (PubChem CID 107547407) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
PubChem CID107547407
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCN(Cc1nccn1C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H14N6S/c1-16-6-5-13-9(16)7-17(2)11-14-4-3-8(15-11)10(12)18/h3-6H,7H2,1-2H3,(H2,12,18)
InChIKeyLIGAJRQPCWIFFA-UHFFFAOYSA-N
XLogP0.48
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
CID 107541978
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547438
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 63026797
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
CID 107546787
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 63015295
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide (CID 107547407) is 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide is CN(Cc1nccn1C)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide?
The InChIKey is LIGAJRQPCWIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-16-6-5-13-9(16)7-17(2)11-14-4-3-8(15-11)10(12)18/h3-6H,7H2,1-2H3,(H2,12,18).
What are the key properties of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide?
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).