methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate

C18H14N4O2S — CID 169361979

IUPACmethyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)c2cc3ccccc3o2)c1)NC#N
InChIInChI=1S/C18H14N4O2S/c1-25-18(20-11-19)22-14-7-4-6-13(10-14)21-17(23)16-9-12-5-2-3-8-15(12)24-16/h2-10H,1H3,(H,20,22)(H,21,23)
InChIKeyAEGIHAZAHXBYPR-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.11
Rot. Bonds3

About methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169361979) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
PubChem CID169361979
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Namemethyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)c2cc3ccccc3o2)c1)NC#N
InChIInChI=1S/C18H14N4O2S/c1-25-18(20-11-19)22-14-7-4-6-13(10-14)21-17(23)16-9-12-5-2-3-8-15(12)24-16/h2-10H,1H3,(H,20,22)(H,21,23)
InChIKeyAEGIHAZAHXBYPR-UHFFFAOYSA-N
XLogP4.11
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
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

N-[3-[(2-cyanoacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 168521643
N-(3-bromophenyl)-1-benzofuran-2-carboxamide
CID 802478
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
N-[3-(thiophene-2-carbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1232080
N-[3-[(3-chlorobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1136389
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
[4-(1-benzofuran-2-carbonylamino)phenyl] acetate
CID 6457571
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1-benzofuran-2-carboxamide
CID 91260047

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate (CID 169361979) is methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cccc(NC(=O)c2cc3ccccc3o2)c1)NC#N.
What is the InChIKey of methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is AEGIHAZAHXBYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-25-18(20-11-19)22-14-7-4-6-13(10-14)21-17(23)16-9-12-5-2-3-8-15(12)24-16/h2-10H,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 350.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).