methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate

C12H14N2O3S — CID 70602946

IUPACmethyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate
SMILESCOC(=O)N=C(NC(=O)Cc1ccccc1)SC
InChIInChI=1S/C12H14N2O3S/c1-17-12(16)14-11(18-2)13-10(15)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14,15,16)
InChIKeyTZDYLRGSUCNEBJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.83
Rot. Bonds2

About methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate

methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate (PubChem CID 70602946) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate
PubChem CID70602946
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate
SMILESCOC(=O)N=C(NC(=O)Cc1ccccc1)SC
InChIInChI=1S/C12H14N2O3S/c1-17-12(16)14-11(18-2)13-10(15)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14,15,16)
InChIKeyTZDYLRGSUCNEBJ-UHFFFAOYSA-N
XLogP1.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.83
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

benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
CID 155163339
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
N-(2-methylsulfanylethoxy)-2-phenylacetamide
CID 14273299
CID 172801156
CID 172801156
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-methoxyacetate
CID 2416190
N-(2-methylpropanethioyl)-2-phenylacetamide
CID 134493410
2-methylsulfonylethyl N-(2-phenylacetyl)carbamate
CID 57314239
carbon dioxide;methyl 2-phenylacetate
CID 159198536
2-phenylacetic acid;propanedioic acid
CID 159349511
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate?
The IUPAC name of methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate (CID 70602946) is methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate.
What is the SMILES notation for methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate?
The canonical SMILES for methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate is COC(=O)N=C(NC(=O)Cc1ccccc1)SC.
What is the InChIKey of methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate?
The InChIKey is TZDYLRGSUCNEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-12(16)14-11(18-2)13-10(15)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14,15,16).
What are the key properties of methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate?
methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate has a molecular weight of 266.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate is sourced from PubChem (CID 70602946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).