1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C9H13N5OS2 — CID 7385389

IUPAC1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC#N)s1
InChIInChI=1S/C9H13N5OS2/c1-9(2,3)12-6(15)11-7-13-14-8(17-7)16-5-4-10/h5H2,1-3H3,(H2,11,12,13,15)
InChIKeyFRWSMFDJOHVKLG-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.07
Rot. Bonds3

About 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7385389) has the molecular formula C9H13N5OS2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7385389
Molecular FormulaC9H13N5OS2
Molecular Weight271.37 g/mol
Exact Mass271.06
IUPAC Name1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC#N)s1
InChIInChI=1S/C9H13N5OS2/c1-9(2,3)12-6(15)11-7-13-14-8(17-7)16-5-4-10/h5H2,1-3H3,(H2,11,12,13,15)
InChIKeyFRWSMFDJOHVKLG-UHFFFAOYSA-N
XLogP2.07
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.07
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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Related Compounds

2-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]thio}-N-(tert-butyl)acetamide
CID 802824
1-(5-Ethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-(2,2,2-trifluoro-1-methyl-1-trifluoromethyl-ethyl)-urea
CID 3842286
1-[5-(Ethylthio)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 659754
1-(Tert-butyl)-3-(5-(methylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385320
1-(Tert-butyl)-3-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385325
N-tert-butyl-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385395
1-(Tert-butyl)-3-(5-(sec-butylthio)-1,3,4-thiadiazol-2-yl)urea
CID 18578435
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
CID 71672277
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2467380
2-[[5-(Tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
1-(Tert-butyl)-3-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385322
1-(Tert-butyl)-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385324

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7385389) is 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(C)NC(=O)Nc1nnc(SCC#N)s1.
What is the InChIKey of 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is FRWSMFDJOHVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS2/c1-9(2,3)12-6(15)11-7-13-14-8(17-7)16-5-4-10/h5H2,1-3H3,(H2,11,12,13,15).
What are the key properties of 1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-tert-butyl-3-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 271.37 g/mol, XLogP of 2.07, 3 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-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7385389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).