1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea

C11H20N4OS2 — CID 18578435

IUPAC1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea
SMILESCCC(C)Sc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H20N4OS2/c1-6-7(2)17-10-15-14-9(18-10)12-8(16)13-11(3,4)5/h7H,6H2,1-5H3,(H2,12,13,14,16)
InChIKeyAMROYNWRMQKMQM-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.35
Rot. Bonds4

About 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea

1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea (PubChem CID 18578435) has the molecular formula C11H20N4OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea
PubChem CID18578435
Molecular FormulaC11H20N4OS2
Molecular Weight288.44 g/mol
Exact Mass288.11
IUPAC Name1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea
SMILESCCC(C)Sc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H20N4OS2/c1-6-7(2)17-10-15-14-9(18-10)12-8(16)13-11(3,4)5/h7H,6H2,1-5H3,(H2,12,13,14,16)
InChIKeyAMROYNWRMQKMQM-UHFFFAOYSA-N
XLogP3.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.35
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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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-(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-((cyanomethyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 7385389
2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)-N-methylacetamide
CID 7385392
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;ethane
CID 143974040

Frequently Asked Questions

What is the IUPAC name of 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea?
The IUPAC name of 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea (CID 18578435) is 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea?
The canonical SMILES for 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea is CCC(C)Sc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea?
The InChIKey is AMROYNWRMQKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS2/c1-6-7(2)17-10-15-14-9(18-10)12-8(16)13-11(3,4)5/h7H,6H2,1-5H3,(H2,12,13,14,16).
What are the key properties of 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea?
1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea has a molecular weight of 288.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-tert-butylurea is sourced from PubChem (CID 18578435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).