1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C15H18N4O2S2 — CID 7385390

IUPAC1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-15(2,3)17-12(21)16-13-18-19-14(23-13)22-9-11(20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,16,17,18,21)
InChIKeyRCQXDBIPRCRINM-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.43
Rot. Bonds5

About 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7385390) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7385390
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-15(2,3)17-12(21)16-13-18-19-14(23-13)22-9-11(20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,16,17,18,21)
InChIKeyRCQXDBIPRCRINM-UHFFFAOYSA-N
XLogP3.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7385390) is 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CC(C)(C)NC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is RCQXDBIPRCRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-15(2,3)17-12(21)16-13-18-19-14(23-13)22-9-11(20)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,16,17,18,21).
What are the key properties of 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 350.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7385390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).