2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C15H16N4S — CID 106478147

IUPAC2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2nc3ccccc3[nH]2)nc(=S)c1C
InChIInChI=1S/C15H16N4S/c1-3-10-9(2)15(20)19-14(16-10)8-13-17-11-6-4-5-7-12(11)18-13/h4-7H,3,8H2,1-2H3,(H,17,18)(H,16,19,20)
InChIKeyVRWFUMODGCIKTC-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.48
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478147) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478147
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2nc3ccccc3[nH]2)nc(=S)c1C
InChIInChI=1S/C15H16N4S/c1-3-10-9(2)15(20)19-14(16-10)8-13-17-11-6-4-5-7-12(11)18-13/h4-7H,3,8H2,1-2H3,(H,17,18)(H,16,19,20)
InChIKeyVRWFUMODGCIKTC-UHFFFAOYSA-N
XLogP3.48
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478260
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole
CID 165348409
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106478199
ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526183
2-[(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637400
3-(1H-benzimidazol-2-ylmethyl)-5-ethyl-1,2,4-oxadiazole
CID 16615146
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
2-(1H-benzimidazol-2-ylmethyl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 63638962
6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
CID 106478144
3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium
CID 158790358

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478147) is 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(Cc2nc3ccccc3[nH]2)nc(=S)c1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is VRWFUMODGCIKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-3-10-9(2)15(20)19-14(16-10)8-13-17-11-6-4-5-7-12(11)18-13/h4-7H,3,8H2,1-2H3,(H,17,18)(H,16,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 284.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).