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

C11H14N2O2S — CID 62967038

IUPACmethyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H14N2O2S/c1-13(11(14)15-2)7-8-4-3-5-9(6-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16)
InChIKeyNGMOMRGZBMQLNS-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.52
Rot. Bonds3

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

methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate (PubChem CID 62967038) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
PubChem CID62967038
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Namemethyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H14N2O2S/c1-13(11(14)15-2)7-8-4-3-5-9(6-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16)
InChIKeyNGMOMRGZBMQLNS-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81121564
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 65239101

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate (CID 62967038) is methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate is COC(=O)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate?
The InChIKey is NGMOMRGZBMQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13(11(14)15-2)7-8-4-3-5-9(6-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16).
What are the key properties of methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate?
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate has a molecular weight of 238.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 62967038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).