phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate

C16H16N2O2S — CID 86742732

IUPACphenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate
SMILESCOC(=O)N/N=C(\Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)18-17-15(12-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)/b17-15+
InChIKeyNHEKDDZCOAEFME-BMRADRMJSA-N
MW300.38 g/mol
LogP3.69
Rot. Bonds4

About phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate

phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate (PubChem CID 86742732) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate.

Molecular Properties

Compound Namephenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate
PubChem CID86742732
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namephenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate
SMILESCOC(=O)N/N=C(\Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)18-17-15(12-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)/b17-15+
InChIKeyNHEKDDZCOAEFME-BMRADRMJSA-N
XLogP3.69
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.69
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
CID 71813214
methyl phenylsulfanylformate
CID 10241190
methyl N-(phenyldisulfanyl)carbamate
CID 88680071
CID 172801156
CID 172801156
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
CID 14294166
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl N-[(Z)-1-phenylhexadecylideneamino]carbamate
CID 127261696
[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate
CID 59435143
methyl 2-[[1-(dimethylamino)-2-phenylethylidene]amino]acetate
CID 134893890
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459

Frequently Asked Questions

What is the IUPAC name of phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate?
The IUPAC name of phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate (CID 86742732) is phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate.
What is the SMILES notation for phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate?
The canonical SMILES for phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate is COC(=O)N/N=C(\Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate?
The InChIKey is NHEKDDZCOAEFME-BMRADRMJSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-16(19)18-17-15(12-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)/b17-15+.
What are the key properties of phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate?
phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate has a molecular weight of 300.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1E)-N-(methoxycarbonylamino)-2-phenylethanimidothioate is sourced from PubChem (CID 86742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).