3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C18H16N6OS2 — CID 87010194

IUPAC3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H16N6OS2/c1-24(11-14-6-8-20-9-7-14)17(25)21-16-22-23-18(27-16)26-12-15-4-2-13(10-19)3-5-15/h2-9H,11-12H2,1H3,(H,21,22,25)
InChIKeyVTSSSGJTSXUVDO-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.76
Rot. Bonds6

About 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 87010194) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID87010194
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H16N6OS2/c1-24(11-14-6-8-20-9-7-14)17(25)21-16-22-23-18(27-16)26-12-15-4-2-13(10-19)3-5-15/h2-9H,11-12H2,1H3,(H,21,22,25)
InChIKeyVTSSSGJTSXUVDO-UHFFFAOYSA-N
XLogP3.76
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 87010194) is 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea is CN(Cc1ccncc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1.
What is the InChIKey of 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is VTSSSGJTSXUVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-24(11-14-6-8-20-9-7-14)17(25)21-16-22-23-18(27-16)26-12-15-4-2-13(10-19)3-5-15/h2-9H,11-12H2,1H3,(H,21,22,25).
What are the key properties of 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 396.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 87010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).