3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea

C7H12N4OS2 — CID 154417531

IUPAC3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
SMILESCCSc1nnc(NC(=O)N(C)C)s1
InChIInChI=1S/C7H12N4OS2/c1-4-13-7-10-9-5(14-7)8-6(12)11(2)3/h4H2,1-3H3,(H,8,9,12)
InChIKeyGARHMFKENWNGGC-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.74
Rot. Bonds3

About 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea

3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea (PubChem CID 154417531) has the molecular formula C7H12N4OS2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
PubChem CID154417531
Molecular FormulaC7H12N4OS2
Molecular Weight232.33 g/mol
Exact Mass232.05
IUPAC Name3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
SMILESCCSc1nnc(NC(=O)N(C)C)s1
InChIInChI=1S/C7H12N4OS2/c1-4-13-7-10-9-5(14-7)8-6(12)11(2)3/h4H2,1-3H3,(H,8,9,12)
InChIKeyGARHMFKENWNGGC-UHFFFAOYSA-N
XLogP1.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.74
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

1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 91995911
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 71672657
1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 119674558
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 658691
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158
2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
CID 3529329
5-ethylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 6453071
(1S,6R)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6926394

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea?
The IUPAC name of 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea (CID 154417531) is 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea is CCSc1nnc(NC(=O)N(C)C)s1.
What is the InChIKey of 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea?
The InChIKey is GARHMFKENWNGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS2/c1-4-13-7-10-9-5(14-7)8-6(12)11(2)3/h4H2,1-3H3,(H,8,9,12).
What are the key properties of 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea?
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea has a molecular weight of 232.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea is sourced from PubChem (CID 154417531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).