propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate

C20H28N4O2S — CID 90195705

IUPACpropan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC(C)C)cs2)cc1C
InChIInChI=1S/C20H28N4O2S/c1-7-24(6)12-21-17-9-14(4)16(8-15(17)5)10-19-22-18(11-27-19)23-20(25)26-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,25)/b21-12+
InChIKeyWKLMRKRVAUOFKK-CIAFOILYSA-N
MW388.54 g/mol
LogP4.92
Rot. Bonds7

About propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate

propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 90195705) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
PubChem CID90195705
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Namepropan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC(C)C)cs2)cc1C
InChIInChI=1S/C20H28N4O2S/c1-7-24(6)12-21-17-9-14(4)16(8-15(17)5)10-19-22-18(11-27-19)23-20(25)26-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,25)/b21-12+
InChIKeyWKLMRKRVAUOFKK-CIAFOILYSA-N
XLogP4.92
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate (CID 90195705) is propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate is CCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC(C)C)cs2)cc1C.
What is the InChIKey of propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is WKLMRKRVAUOFKK-CIAFOILYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-7-24(6)12-21-17-9-14(4)16(8-15(17)5)10-19-22-18(11-27-19)23-20(25)26-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,25)/b21-12+.
What are the key properties of propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 388.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 90195705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).