5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

C16H21N5O2S2 — CID 154773697

IUPAC5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCSc2nncn2CCc2cccs2)C1=O
InChIInChI=1S/C16H21N5O2S2/c1-16(2)13(22)21(14(23)18-16)7-4-10-25-15-19-17-11-20(15)8-6-12-5-3-9-24-12/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,18,23)
InChIKeyXALDTFMUPCAMKX-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.39
Rot. Bonds8

About 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 154773697) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID154773697
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCSc2nncn2CCc2cccs2)C1=O
InChIInChI=1S/C16H21N5O2S2/c1-16(2)13(22)21(14(23)18-16)7-4-10-25-15-19-17-11-20(15)8-6-12-5-3-9-24-12/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,18,23)
InChIKeyXALDTFMUPCAMKX-UHFFFAOYSA-N
XLogP2.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 154773697) is 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCSc2nncn2CCc2cccs2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is XALDTFMUPCAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-16(2)13(22)21(14(23)18-16)7-4-10-25-15-19-17-11-20(15)8-6-12-5-3-9-24-12/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,18,23).
What are the key properties of 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 379.51 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 154773697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).