methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate

C15H12FN3S — CID 169363775

IUPACmethyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2cccc(F)c2)c1)NC#N
InChIInChI=1S/C15H12FN3S/c1-20-15(18-10-17)19-14-7-3-5-12(9-14)11-4-2-6-13(16)8-11/h2-9H,1H3,(H,18,19)
InChIKeyIWBXLKMZJCEGHA-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.91
Rot. Bonds2

About methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate (PubChem CID 169363775) has the molecular formula C15H12FN3S and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
PubChem CID169363775
Molecular FormulaC15H12FN3S
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Namemethyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2cccc(F)c2)c1)NC#N
InChIInChI=1S/C15H12FN3S/c1-20-15(18-10-17)19-14-7-3-5-12(9-14)11-4-2-6-13(16)8-11/h2-9H,1H3,(H,18,19)
InChIKeyIWBXLKMZJCEGHA-UHFFFAOYSA-N
XLogP3.91
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate (CID 169363775) is methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2cccc(F)c2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate?
The InChIKey is IWBXLKMZJCEGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S/c1-20-15(18-10-17)19-14-7-3-5-12(9-14)11-4-2-6-13(16)8-11/h2-9H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate has a molecular weight of 285.35 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169363775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).