3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea

C12H15FN4OS — CID 83114777

IUPAC3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H15FN4OS/c1-16(2)11(18)14-6-7-17-9-5-3-4-8(13)10(9)15-12(17)19/h3-5H,6-7H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyXKWDCQJFTBFCDV-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea

3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea (PubChem CID 83114777) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
PubChem CID83114777
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H15FN4OS/c1-16(2)11(18)14-6-7-17-9-5-3-4-8(13)10(9)15-12(17)19/h3-5H,6-7H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyXKWDCQJFTBFCDV-UHFFFAOYSA-N
XLogP2.11
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
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-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea (CID 83114777) is 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The InChIKey is XKWDCQJFTBFCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-16(2)11(18)14-6-7-17-9-5-3-4-8(13)10(9)15-12(17)19/h3-5H,6-7H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of 3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea has a molecular weight of 282.34 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-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).