butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate

C17H22N2O2S — CID 25220175

IUPACbutyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C=CC(C)(C)NC2=S)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-5-12-21-15(20)13-6-8-14(9-7-13)19-11-10-17(2,3)18-16(19)22/h6-11H,4-5,12H2,1-3H3,(H,18,22)
InChIKeyFFHWHSIVUHUBPG-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.63
Rot. Bonds5

About butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate

butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate (PubChem CID 25220175) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate
PubChem CID25220175
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namebutyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C=CC(C)(C)NC2=S)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-5-12-21-15(20)13-6-8-14(9-7-13)19-11-10-17(2,3)18-16(19)22/h6-11H,4-5,12H2,1-3H3,(H,18,22)
InChIKeyFFHWHSIVUHUBPG-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26684097
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
CID 134094315
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
CID 68853491
CID 68853491
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate?
The IUPAC name of butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate (CID 25220175) is butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate.
What is the SMILES notation for butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate?
The canonical SMILES for butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate is CCCCOC(=O)c1ccc(N2C=CC(C)(C)NC2=S)cc1.
What is the InChIKey of butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate?
The InChIKey is FFHWHSIVUHUBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-5-12-21-15(20)13-6-8-14(9-7-13)19-11-10-17(2,3)18-16(19)22/h6-11H,4-5,12H2,1-3H3,(H,18,22).
What are the key properties of butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate?
butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate has a molecular weight of 318.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate is sourced from PubChem (CID 25220175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).