methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate

C12H11N5S — CID 91622901

IUPACmethyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2cnc[nH]2)c1)NC#N
InChIInChI=1S/C12H11N5S/c1-18-12(15-7-13)17-10-4-2-3-9(5-10)11-6-14-8-16-11/h2-6,8H,1H3,(H,14,16)(H,15,17)
InChIKeyRSGRSUFIXTWRFX-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.50
Rot. Bonds2

About methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate (PubChem CID 91622901) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
PubChem CID91622901
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Namemethyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2cnc[nH]2)c1)NC#N
InChIInChI=1S/C12H11N5S/c1-18-12(15-7-13)17-10-4-2-3-9(5-10)11-6-14-8-16-11/h2-6,8H,1H3,(H,14,16)(H,15,17)
InChIKeyRSGRSUFIXTWRFX-UHFFFAOYSA-N
XLogP2.50
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
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'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate (CID 91622901) is methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2cnc[nH]2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate?
The InChIKey is RSGRSUFIXTWRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-18-12(15-7-13)17-10-4-2-3-9(5-10)11-6-14-8-16-11/h2-6,8H,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate has a molecular weight of 257.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 91622901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).