methyl N-(4-carbamothioylphenyl)-N-methylcarbamate

C10H12N2O2S — CID 62971383

IUPACmethyl N-(4-carbamothioylphenyl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)
InChIKeyBMUJDFNIAVWLGV-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.52
Rot. Bonds2

About methyl N-(4-carbamothioylphenyl)-N-methylcarbamate

methyl N-(4-carbamothioylphenyl)-N-methylcarbamate (PubChem CID 62971383) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl N-(4-carbamothioylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-carbamothioylphenyl)-N-methylcarbamate
PubChem CID62971383
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Namemethyl N-(4-carbamothioylphenyl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)
InChIKeyBMUJDFNIAVWLGV-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
methyl N-(4-acetylphenyl)-N-methylcarbamate
CID 132820157
N-(4-carbamothioylphenyl)-4-fluoro-N-methylbenzamide
CID 62971873
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
N-(4-carbamothioylphenyl)-N,2-dimethylbenzamide
CID 62969603
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 79162223
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484
N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
CID 62969973
N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
CID 62971005
N-(4-carbamothioylphenyl)-2-hydroxy-N,4-dimethylbenzamide
CID 62969444
methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
4-(dimethylaminocarbamoyl)benzenecarbothioamide
CID 83016264

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-carbamothioylphenyl)-N-methylcarbamate?
The IUPAC name of methyl N-(4-carbamothioylphenyl)-N-methylcarbamate (CID 62971383) is methyl N-(4-carbamothioylphenyl)-N-methylcarbamate.
What is the SMILES notation for methyl N-(4-carbamothioylphenyl)-N-methylcarbamate?
The canonical SMILES for methyl N-(4-carbamothioylphenyl)-N-methylcarbamate is COC(=O)N(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of methyl N-(4-carbamothioylphenyl)-N-methylcarbamate?
The InChIKey is BMUJDFNIAVWLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15).
What are the key properties of methyl N-(4-carbamothioylphenyl)-N-methylcarbamate?
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate has a molecular weight of 224.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-carbamothioylphenyl)-N-methylcarbamate is sourced from PubChem (CID 62971383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).