3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea

C12H22N4OS — CID 83115136

IUPAC3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-12(2,3)9-8-14-11(18)16(9)7-6-13-10(17)15(4)5/h8H,6-7H2,1-5H3,(H,13,17)(H,14,18)
InChIKeyKGLRJGIIIZEPEL-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea

3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea (PubChem CID 83115136) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea
PubChem CID83115136
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-12(2,3)9-8-14-11(18)16(9)7-6-13-10(17)15(4)5/h8H,6-7H2,1-5H3,(H,13,17)(H,14,18)
InChIKeyKGLRJGIIIZEPEL-UHFFFAOYSA-N
XLogP2.11
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea (CID 83115136) is 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea?
The InChIKey is KGLRJGIIIZEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-12(2,3)9-8-14-11(18)16(9)7-6-13-10(17)15(4)5/h8H,6-7H2,1-5H3,(H,13,17)(H,14,18).
What are the key properties of 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea?
3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea has a molecular weight of 270.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).