methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate

C15H22N2O2S — CID 79624002

IUPACmethyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2,14(18)19-4)10-17(3)9-11-6-5-7-12(8-11)13(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20)
InChIKeyGCJZISRYSPMEED-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.95
Rot. Bonds6

About methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate

methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 79624002) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
PubChem CID79624002
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2,14(18)19-4)10-17(3)9-11-6-5-7-12(8-11)13(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20)
InChIKeyGCJZISRYSPMEED-UHFFFAOYSA-N
XLogP1.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate (CID 79624002) is methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is GCJZISRYSPMEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,14(18)19-4)10-17(3)9-11-6-5-7-12(8-11)13(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20).
What are the key properties of methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate?
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 294.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).