1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C11H18N4OS2 — CID 896958

IUPAC1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C11H18N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,12,13,14,16)
InChIKeyAWTHZHLZVXYRBO-UHFFFAOYSA-N
MW286.43 g/mol
LogP3.10
Rot. Bonds4

About 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 896958) has the molecular formula C11H18N4OS2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID896958
Molecular FormulaC11H18N4OS2
Molecular Weight286.43 g/mol
Exact Mass286.09
IUPAC Name1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C11H18N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,12,13,14,16)
InChIKeyAWTHZHLZVXYRBO-UHFFFAOYSA-N
XLogP3.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 896958) is 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is AWTHZHLZVXYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,12,13,14,16).
What are the key properties of 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 286.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 896958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).