methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate

C22H18N6S — CID 169362696

IUPACmethyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)c1)NC#N
InChIInChI=1S/C22H18N6S/c1-15-20(16-7-4-3-5-8-16)21-24-12-11-19(28(21)27-15)17-9-6-10-18(13-17)26-22(29-2)25-14-23/h3-13H,1-2H3,(H,25,26)
InChIKeyXUQZHWORQCMWON-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.79
Rot. Bonds3

About methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate (PubChem CID 169362696) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate
PubChem CID169362696
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Namemethyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)c1)NC#N
InChIInChI=1S/C22H18N6S/c1-15-20(16-7-4-3-5-8-16)21-24-12-11-19(28(21)27-15)17-9-6-10-18(13-17)26-22(29-2)25-14-23/h3-13H,1-2H3,(H,25,26)
InChIKeyXUQZHWORQCMWON-UHFFFAOYSA-N
XLogP4.79
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-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-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
3-(4-fluorophenyl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 56920623
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
2-methyl-7-naphthalen-1-yl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 30465498
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
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-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate (CID 169362696) is methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate?
The InChIKey is XUQZHWORQCMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-15-20(16-7-4-3-5-8-16)21-24-12-11-19(28(21)27-15)17-9-6-10-18(13-17)26-22(29-2)25-14-23/h3-13H,1-2H3,(H,25,26).
What are the key properties of methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate has a molecular weight of 398.50 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).