1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C8H14N4OS2 — CID 91995911

IUPAC1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)N(C)C)s1
InChIInChI=1S/C8H14N4OS2/c1-4-5-14-8-11-10-6(15-8)9-7(13)12(2)3/h4-5H2,1-3H3,(H,9,10,13)
InChIKeyHNNGQWJQWDCSIV-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.13
Rot. Bonds4

About 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 91995911) has the molecular formula C8H14N4OS2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID91995911
Molecular FormulaC8H14N4OS2
Molecular Weight246.36 g/mol
Exact Mass246.06
IUPAC Name1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)N(C)C)s1
InChIInChI=1S/C8H14N4OS2/c1-4-5-14-8-11-10-6(15-8)9-7(13)12(2)3/h4-5H2,1-3H3,(H,9,10,13)
InChIKeyHNNGQWJQWDCSIV-UHFFFAOYSA-N
XLogP2.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 18578423
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100516477
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791694
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23855975
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl-dimethylazanium
CID 2481040
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 91995911) is 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCSc1nnc(NC(=O)N(C)C)s1.
What is the InChIKey of 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HNNGQWJQWDCSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS2/c1-4-5-14-8-11-10-6(15-8)9-7(13)12(2)3/h4-5H2,1-3H3,(H,9,10,13).
What are the key properties of 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 246.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 91995911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).