methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate

C13H13N5S — CID 169364351

IUPACmethyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccn(C)n2)c1)NC#N
InChIInChI=1S/C13H13N5S/c1-18-7-6-12(17-18)10-4-3-5-11(8-10)16-13(19-2)15-9-14/h3-8H,1-2H3,(H,15,16)
InChIKeyMNQJEQBEHKKLDW-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.51
Rot. Bonds2

About methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate (PubChem CID 169364351) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
PubChem CID169364351
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Namemethyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccn(C)n2)c1)NC#N
InChIInChI=1S/C13H13N5S/c1-18-7-6-12(17-18)10-4-3-5-11(8-10)16-13(19-2)15-9-14/h3-8H,1-2H3,(H,15,16)
InChIKeyMNQJEQBEHKKLDW-UHFFFAOYSA-N
XLogP2.51
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]carbamimidothioate
CID 169362696
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
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
CID 169364857
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate (CID 169364351) is methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2ccn(C)n2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate?
The InChIKey is MNQJEQBEHKKLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-18-7-6-12(17-18)10-4-3-5-11(8-10)16-13(19-2)15-9-14/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate has a molecular weight of 271.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).