ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate

C14H17FN4O2S — CID 972740

IUPACethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3[nH]c(=S)[nH]c3cc2F)CC1
InChIInChI=1S/C14H17FN4O2S/c1-2-21-14(20)19-5-3-18(4-6-19)12-8-11-10(7-9(12)15)16-13(22)17-11/h7-8H,2-6H2,1H3,(H2,16,17,22)
InChIKeyVCSNQDQAKBSYLT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.64
Rot. Bonds2

About ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate

ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate (PubChem CID 972740) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
PubChem CID972740
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Nameethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3[nH]c(=S)[nH]c3cc2F)CC1
InChIInChI=1S/C14H17FN4O2S/c1-2-21-14(20)19-5-3-18(4-6-19)12-8-11-10(7-9(12)15)16-13(22)17-11/h7-8H,2-6H2,1H3,(H2,16,17,22)
InChIKeyVCSNQDQAKBSYLT-UHFFFAOYSA-N
XLogP2.64
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate (CID 972740) is ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc3[nH]c(=S)[nH]c3cc2F)CC1.
What is the InChIKey of ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate?
The InChIKey is VCSNQDQAKBSYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-2-21-14(20)19-5-3-18(4-6-19)12-8-11-10(7-9(12)15)16-13(22)17-11/h7-8H,2-6H2,1H3,(H2,16,17,22).
What are the key properties of ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate?
ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 972740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).