methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate

C14H14N6S2 — CID 169361969

IUPACmethyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2nnc3n2CC(C)S3)c1)NC#N
InChIInChI=1S/C14H14N6S2/c1-9-7-20-12(18-19-14(20)22-9)10-4-3-5-11(6-10)17-13(21-2)16-8-15/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyDSFJJBBPJFFPBW-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.86
Rot. Bonds2

About methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate (PubChem CID 169361969) has the molecular formula C14H14N6S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate
PubChem CID169361969
Molecular FormulaC14H14N6S2
Molecular Weight330.44 g/mol
Exact Mass330.07
IUPAC Namemethyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2nnc3n2CC(C)S3)c1)NC#N
InChIInChI=1S/C14H14N6S2/c1-9-7-20-12(18-19-14(20)22-9)10-4-3-5-11(6-10)17-13(21-2)16-8-15/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyDSFJJBBPJFFPBW-UHFFFAOYSA-N
XLogP2.86
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
CID 169361064
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
2,6-dimethoxy-N-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]benzamide
CID 5298321
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
CID 169364857
methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate
CID 169362696
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate (CID 169361969) is methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2nnc3n2CC(C)S3)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate?
The InChIKey is DSFJJBBPJFFPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S2/c1-9-7-20-12(18-19-14(20)22-9)10-4-3-5-11(6-10)17-13(21-2)16-8-15/h3-6,9H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate has a molecular weight of 330.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).