(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate

C17H16N4S — CID 158769007

IUPAC(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H16N4S/c18-17(20-15-7-2-1-3-8-15)22-12-14-6-4-5-9-16(14)21-11-10-19-13-21/h1-11,13H,12H2,(H2,18,20)
InChIKeyNHDLDIJXNBORGH-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.75
Rot. Bonds4

About (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate

(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate (PubChem CID 158769007) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate
PubChem CID158769007
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H16N4S/c18-17(20-15-7-2-1-3-8-15)22-12-14-6-4-5-9-16(14)21-11-10-19-13-21/h1-11,13H,12H2,(H2,18,20)
InChIKeyNHDLDIJXNBORGH-UHFFFAOYSA-N
XLogP3.75
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
CID 162028325
1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide
CID 162319844
benzyl N'-phenylcarbamimidothioate
CID 8774856
2-[(2-imidazol-1-ylphenyl)methyl]-1-phenylguanidine
CID 110918260
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[2-(2,2-dimethylpropyl)phenyl]imidazole
CID 169321927
1-(2-imidazol-1-ylphenyl)-N,N-dimethylmethanamine
CID 175241925
N-[(2-imidazol-1-ylphenyl)methyl]-2-methylpropan-2-amine
CID 63071920
1-[2-(isocyanatomethyl)phenyl]imidazole
CID 117288380
1-cyclopropyl-2-[(2-imidazol-1-ylphenyl)methyl]-1-methylguanidine
CID 110030414
N-[(2-imidazol-1-ylphenyl)methyl]-3-phenylsulfanylpropanamide
CID 92680048
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066

Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate?
The IUPAC name of (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate (CID 158769007) is (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate.
What is the SMILES notation for (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate?
The canonical SMILES for (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SCc1ccccc1-n1ccnc1.
What is the InChIKey of (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate?
The InChIKey is NHDLDIJXNBORGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c18-17(20-15-7-2-1-3-8-15)22-12-14-6-4-5-9-16(14)21-11-10-19-13-21/h1-11,13H,12H2,(H2,18,20).
What are the key properties of (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate?
(2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate has a molecular weight of 308.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-ylphenyl)methyl N'-phenylcarbamimidothioate is sourced from PubChem (CID 158769007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).