(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C14H16BrN3OS2 — CID 5468930

IUPAC(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCCCC1
InChIInChI=1S/C14H16BrN3OS2/c15-12-5-4-10(21-12)8-11-13(19)18(14(20)16-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,20)/b11-8-
InChIKeyHDMXDTZBZUFELG-FLIBITNWSA-N
MW386.34 g/mol
LogP3.01
Rot. Bonds3

About (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 5468930) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID5468930
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCCCC1
InChIInChI=1S/C14H16BrN3OS2/c15-12-5-4-10(21-12)8-11-13(19)18(14(20)16-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,20)/b11-8-
InChIKeyHDMXDTZBZUFELG-FLIBITNWSA-N
XLogP3.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 5468930) is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCCCC1.
What is the InChIKey of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HDMXDTZBZUFELG-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c15-12-5-4-10(21-12)8-11-13(19)18(14(20)16-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,20)/b11-8-.
What are the key properties of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 386.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5468930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).