methyl N-(3-carbamothioylphenyl)-N-methylcarbamate

C10H12N2O2S — CID 62969639

IUPACmethyl N-(3-carbamothioylphenyl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-4-7(6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)
InChIKeyYADDEPPKYLAHCC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.52
Rot. Bonds2

About methyl N-(3-carbamothioylphenyl)-N-methylcarbamate

methyl N-(3-carbamothioylphenyl)-N-methylcarbamate (PubChem CID 62969639) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl N-(3-carbamothioylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-(3-carbamothioylphenyl)-N-methylcarbamate
PubChem CID62969639
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Namemethyl N-(3-carbamothioylphenyl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-4-7(6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)
InChIKeyYADDEPPKYLAHCC-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-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030
N-(3-carbamothioylphenyl)-N-methyl-2-phenoxyacetamide
CID 62971504
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
CID 81453831
2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 107987798

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The IUPAC name of methyl N-(3-carbamothioylphenyl)-N-methylcarbamate (CID 62969639) is methyl N-(3-carbamothioylphenyl)-N-methylcarbamate.
What is the SMILES notation for methyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The canonical SMILES for methyl N-(3-carbamothioylphenyl)-N-methylcarbamate is COC(=O)N(C)c1cccc(C(N)=S)c1.
What is the InChIKey of methyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The InChIKey is YADDEPPKYLAHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-12(10(13)14-2)8-5-3-4-7(6-8)9(11)15/h3-6H,1-2H3,(H2,11,15).
What are the key properties of methyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
methyl N-(3-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-(3-carbamothioylphenyl)-N-methylcarbamate is sourced from PubChem (CID 62969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).