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

C12H20N4OS2 — CID 7587215

IUPAC1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SC2CCCC2)s1
InChIInChI=1S/C12H20N4OS2/c1-12(2,3)14-9(17)13-10-15-16-11(19-10)18-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyFZWWXSPKCLJWIP-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.49
Rot. Bonds3

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

1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7587215) has the molecular formula C12H20N4OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7587215
Molecular FormulaC12H20N4OS2
Molecular Weight300.45 g/mol
Exact Mass300.11
IUPAC Name1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SC2CCCC2)s1
InChIInChI=1S/C12H20N4OS2/c1-12(2,3)14-9(17)13-10-15-16-11(19-10)18-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyFZWWXSPKCLJWIP-UHFFFAOYSA-N
XLogP3.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.49
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-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 7385398
1-tert-butyl-3-(4-cyclopentylsulfanylphenyl)urea
CID 112840313
N-(5-cyclohexylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459011
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470505
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7385393
N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18578443
2-cyclopentylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 131208793
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
CID 177246371
1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 18578423

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7587215) is 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CC(C)(C)NC(=O)Nc1nnc(SC2CCCC2)s1.
What is the InChIKey of 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is FZWWXSPKCLJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS2/c1-12(2,3)14-9(17)13-10-15-16-11(19-10)18-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 300.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7587215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).