2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide

C12H18N6S — CID 753519

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide
SMILESCCNC(=S)N1CCN=C1Nc1nc(C)cc(C)n1
InChIInChI=1S/C12H18N6S/c1-4-13-12(19)18-6-5-14-11(18)17-10-15-8(2)7-9(3)16-10/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,16,17)
InChIKeyVVHRMXZVHHJCDC-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.07
Rot. Bonds2

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide

2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 753519) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide
PubChem CID753519
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide
SMILESCCNC(=S)N1CCN=C1Nc1nc(C)cc(C)n1
InChIInChI=1S/C12H18N6S/c1-4-13-12(19)18-6-5-14-11(18)17-10-15-8(2)7-9(3)16-10/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,16,17)
InChIKeyVVHRMXZVHHJCDC-UHFFFAOYSA-N
XLogP1.07
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide (CID 753519) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide is CCNC(=S)N1CCN=C1Nc1nc(C)cc(C)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is VVHRMXZVHHJCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-4-13-12(19)18-6-5-14-11(18)17-10-15-8(2)7-9(3)16-10/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,16,17).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 278.38 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 753519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).