1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C13H22N4O2S2 — CID 7587168

IUPAC1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H22N4O2S2/c1-2-19-8-9-20-13-17-16-12(21-13)15-11(18)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyHVBWMCRJFWXLIC-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.12
Rot. Bonds7

About 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587168) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587168
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C13H22N4O2S2/c1-2-19-8-9-20-13-17-16-12(21-13)15-11(18)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyHVBWMCRJFWXLIC-UHFFFAOYSA-N
XLogP3.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7587168) is 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is CCOCCSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is HVBWMCRJFWXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-2-19-8-9-20-13-17-16-12(21-13)15-11(18)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 330.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).