1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea

C12H11N5O2S2 — CID 7587123

IUPAC1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(SCC#N)s2)cc1
InChIInChI=1S/C12H11N5O2S2/c1-19-9-4-2-8(3-5-9)14-10(18)15-11-16-17-12(21-11)20-7-6-13/h2-5H,7H2,1H3,(H2,14,15,16,18)
InChIKeyJZVFWJSXCPJXGU-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.81
Rot. Bonds5

About 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea

1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 7587123) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID7587123
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(SCC#N)s2)cc1
InChIInChI=1S/C12H11N5O2S2/c1-19-9-4-2-8(3-5-9)14-10(18)15-11-16-17-12(21-11)20-7-6-13/h2-5H,7H2,1H3,(H2,14,15,16,18)
InChIKeyJZVFWJSXCPJXGU-UHFFFAOYSA-N
XLogP2.81
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
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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Related Compounds

1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (CID 7587123) is 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nnc(SCC#N)s2)cc1.
What is the InChIKey of 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is JZVFWJSXCPJXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-19-9-4-2-8(3-5-9)14-10(18)15-11-16-17-12(21-11)20-7-6-13/h2-5H,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 321.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 7587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).