ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate

C16H24N2O2S — CID 83039317

IUPACethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2O2S/c1-4-7-14(16(19)20-5-2)18(3)11-12-8-6-9-13(10-12)15(17)21/h6,8-10,14H,4-5,7,11H2,1-3H3,(H2,17,21)
InChIKeyMXGZXRLFYSCVAU-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.48
Rot. Bonds8

About ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate

ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate (PubChem CID 83039317) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
PubChem CID83039317
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2O2S/c1-4-7-14(16(19)20-5-2)18(3)11-12-8-6-9-13(10-12)15(17)21/h6,8-10,14H,4-5,7,11H2,1-3H3,(H2,17,21)
InChIKeyMXGZXRLFYSCVAU-UHFFFAOYSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.48
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

ethyl 2-[(3-chlorophenyl)methyl-methylamino]pentanoate
CID 78994299
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
CID 99809151
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate?
The IUPAC name of ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate (CID 83039317) is ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate.
What is the SMILES notation for ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate?
The canonical SMILES for ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate is CCCC(C(=O)OCC)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate?
The InChIKey is MXGZXRLFYSCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-7-14(16(19)20-5-2)18(3)11-12-8-6-9-13(10-12)15(17)21/h6,8-10,14H,4-5,7,11H2,1-3H3,(H2,17,21).
What are the key properties of ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate?
ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate has a molecular weight of 308.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate is sourced from PubChem (CID 83039317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).