1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C12H12N6O2S3 — CID 31224841

IUPAC1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCSCc1noc(CNC(=O)Nc2nnc(-c3cccs3)s2)n1
InChIInChI=1S/C12H12N6O2S3/c1-21-6-8-14-9(20-18-8)5-13-11(19)15-12-17-16-10(23-12)7-3-2-4-22-7/h2-4H,5-6H2,1H3,(H2,13,15,17,19)
InChIKeyFVAHRXZFJZEADT-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.83
Rot. Bonds6

About 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 31224841) has the molecular formula C12H12N6O2S3 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID31224841
Molecular FormulaC12H12N6O2S3
Molecular Weight368.47 g/mol
Exact Mass368.02
IUPAC Name1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCSCc1noc(CNC(=O)Nc2nnc(-c3cccs3)s2)n1
InChIInChI=1S/C12H12N6O2S3/c1-21-6-8-14-9(20-18-8)5-13-11(19)15-12-17-16-10(23-12)7-3-2-4-22-7/h2-4H,5-6H2,1H3,(H2,13,15,17,19)
InChIKeyFVAHRXZFJZEADT-UHFFFAOYSA-N
XLogP2.83
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31259022
1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31125981
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 72882705
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 72858536
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 46985345
2-bromo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108744057
2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)naphthalene-1-carboxamide
CID 2881332
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
2-(4-methylphenyl)sulfanyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201339

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 31224841) is 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is CSCc1noc(CNC(=O)Nc2nnc(-c3cccs3)s2)n1.
What is the InChIKey of 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is FVAHRXZFJZEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S3/c1-21-6-8-14-9(20-18-8)5-13-11(19)15-12-17-16-10(23-12)7-3-2-4-22-7/h2-4H,5-6H2,1H3,(H2,13,15,17,19).
What are the key properties of 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 368.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 31224841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).