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

C12H20N4O2S2 — CID 7587167

IUPAC1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H20N4O2S2/c1-18-7-8-19-12-16-15-11(20-12)14-10(17)13-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H2,13,14,15,17)
InChIKeyPVRUIBRMHNNFON-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.73
Rot. Bonds6

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

1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587167) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587167
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H20N4O2S2/c1-18-7-8-19-12-16-15-11(20-12)14-10(17)13-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H2,13,14,15,17)
InChIKeyPVRUIBRMHNNFON-UHFFFAOYSA-N
XLogP2.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.73
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-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7587167) is 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is COCCSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is PVRUIBRMHNNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-18-7-8-19-12-16-15-11(20-12)14-10(17)13-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.73, 6 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-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).