O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate

C18H18N4O2S — CID 54053966

IUPACO-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
SMILESCNC(=O)Nc1cccc(OC(=S)N(CC#N)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22(11-10-19)18(25)24-16-5-3-4-14(12-16)21-17(23)20-2/h3-9,12H,11H2,1-2H3,(H2,20,21,23)
InChIKeyLUXLZRGMSGKGHO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.44
Rot. Bonds4

About O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate

O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate (PubChem CID 54053966) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
PubChem CID54053966
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameO-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
SMILESCNC(=O)Nc1cccc(OC(=S)N(CC#N)c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22(11-10-19)18(25)24-16-5-3-4-14(12-16)21-17(23)20-2/h3-9,12H,11H2,1-2H3,(H2,20,21,23)
InChIKeyLUXLZRGMSGKGHO-UHFFFAOYSA-N
XLogP3.44
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
CID 54390288
[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
CID 22756995
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
CID 154176695
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
CID 2386070
[3-(methylcarbamoylamino)phenyl] N-(2,6-dichlorophenyl)carbamate
CID 134094489
N-[3-(cyanomethoxy)phenyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 55800306

Frequently Asked Questions

What is the IUPAC name of O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate?
The IUPAC name of O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate (CID 54053966) is O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate?
The canonical SMILES for O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate is CNC(=O)Nc1cccc(OC(=S)N(CC#N)c2ccc(C)cc2)c1.
What is the InChIKey of O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate?
The InChIKey is LUXLZRGMSGKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-6-8-15(9-7-13)22(11-10-19)18(25)24-16-5-3-4-14(12-16)21-17(23)20-2/h3-9,12H,11H2,1-2H3,(H2,20,21,23).
What are the key properties of O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate?
O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate has a molecular weight of 354.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 54053966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).