phenyl N-(cyanomethyl)-N-phenylcarbamodithioate

C15H12N2S2 — CID 175069837

IUPACphenyl N-(cyanomethyl)-N-phenylcarbamodithioate
SMILESN#CCN(C(=S)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N2S2/c16-11-12-17(13-7-3-1-4-8-13)15(18)19-14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyUFXQFWZEIOFUTO-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.09
Rot. Bonds3

About phenyl N-(cyanomethyl)-N-phenylcarbamodithioate

phenyl N-(cyanomethyl)-N-phenylcarbamodithioate (PubChem CID 175069837) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is phenyl N-(cyanomethyl)-N-phenylcarbamodithioate.

Molecular Properties

Compound Namephenyl N-(cyanomethyl)-N-phenylcarbamodithioate
PubChem CID175069837
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Namephenyl N-(cyanomethyl)-N-phenylcarbamodithioate
SMILESN#CCN(C(=S)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N2S2/c16-11-12-17(13-7-3-1-4-8-13)15(18)19-14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyUFXQFWZEIOFUTO-UHFFFAOYSA-N
XLogP4.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

phenyl N,N-dimethylcarbamodithioate
CID 11063386
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
phenyl N,N-difluorocarbamodithioate
CID 87641892
N-(cyanomethyl)-N-phenylcyclohexanecarboxamide
CID 82130138
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
N-(cyanomethyl)-2-methyl-N-phenylbenzamide
CID 82131459
phenyl N,N-dipropylcarbamodithioate
CID 132502476
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700264
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511

Frequently Asked Questions

What is the IUPAC name of phenyl N-(cyanomethyl)-N-phenylcarbamodithioate?
The IUPAC name of phenyl N-(cyanomethyl)-N-phenylcarbamodithioate (CID 175069837) is phenyl N-(cyanomethyl)-N-phenylcarbamodithioate.
What is the SMILES notation for phenyl N-(cyanomethyl)-N-phenylcarbamodithioate?
The canonical SMILES for phenyl N-(cyanomethyl)-N-phenylcarbamodithioate is N#CCN(C(=S)Sc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl N-(cyanomethyl)-N-phenylcarbamodithioate?
The InChIKey is UFXQFWZEIOFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c16-11-12-17(13-7-3-1-4-8-13)15(18)19-14-9-5-2-6-10-14/h1-10H,12H2.
What are the key properties of phenyl N-(cyanomethyl)-N-phenylcarbamodithioate?
phenyl N-(cyanomethyl)-N-phenylcarbamodithioate has a molecular weight of 284.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(cyanomethyl)-N-phenylcarbamodithioate is sourced from PubChem (CID 175069837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).