1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea

C14H20N6OS2 — CID 45251581

IUPAC1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea
SMILESCc1cc(C)n(CCc2nnc(NC(=O)NC3CCSC3)s2)n1
InChIInChI=1S/C14H20N6OS2/c1-9-7-10(2)20(19-9)5-3-12-17-18-14(23-12)16-13(21)15-11-4-6-22-8-11/h7,11H,3-6,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyVIAYLBAYAFFEDU-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.22
Rot. Bonds5

About 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea

1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea (PubChem CID 45251581) has the molecular formula C14H20N6OS2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea
PubChem CID45251581
Molecular FormulaC14H20N6OS2
Molecular Weight352.49 g/mol
Exact Mass352.11
IUPAC Name1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea
SMILESCc1cc(C)n(CCc2nnc(NC(=O)NC3CCSC3)s2)n1
InChIInChI=1S/C14H20N6OS2/c1-9-7-10(2)20(19-9)5-3-12-17-18-14(23-12)16-13(21)15-11-4-6-22-8-11/h7,11H,3-6,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyVIAYLBAYAFFEDU-UHFFFAOYSA-N
XLogP2.22
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 5147753
N-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 566023
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56780555
2-(3,5-dimethylpyrazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17415179
(2S)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 124750819
5-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 132969405
N'-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 31104384
N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 45243603
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)acetamide
CID 45505277
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea
CID 121508088
2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 147420974
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8251469

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea?
The IUPAC name of 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea (CID 45251581) is 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea.
What is the SMILES notation for 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea?
The canonical SMILES for 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea is Cc1cc(C)n(CCc2nnc(NC(=O)NC3CCSC3)s2)n1.
What is the InChIKey of 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea?
The InChIKey is VIAYLBAYAFFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS2/c1-9-7-10(2)20(19-9)5-3-12-17-18-14(23-12)16-13(21)15-11-4-6-22-8-11/h7,11H,3-6,8H2,1-2H3,(H2,15,16,18,21).
What are the key properties of 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea?
1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea has a molecular weight of 352.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(thiolan-3-yl)urea is sourced from PubChem (CID 45251581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).