ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate

C17H21N5O2S — CID 10522473

IUPACethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NN(Cc1ccccc1)c1cc(C)nc(C)n1
InChIInChI=1S/C17H21N5O2S/c1-4-24-17(23)20-16(25)21-22(11-14-8-6-5-7-9-14)15-10-12(2)18-13(3)19-15/h5-10H,4,11H2,1-3H3,(H2,20,21,23,25)
InChIKeyAMBTZQFLYBTDQF-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.64
Rot. Bonds5

About ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate

ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate (PubChem CID 10522473) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate
PubChem CID10522473
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Nameethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NN(Cc1ccccc1)c1cc(C)nc(C)n1
InChIInChI=1S/C17H21N5O2S/c1-4-24-17(23)20-16(25)21-22(11-14-8-6-5-7-9-14)15-10-12(2)18-13(3)19-15/h5-10H,4,11H2,1-3H3,(H2,20,21,23,25)
InChIKeyAMBTZQFLYBTDQF-UHFFFAOYSA-N
XLogP2.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate
CID 7315482
ethyl N-[benzyl(tert-butyl)amino]carbamate
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1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
CID 852667
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl N-[2-[[2-(dibenzylamino)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8905436
2-[benzyl(ethyl)amino]-N-(4-ethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109329524
ethyl N-[6-[benzyl(methyl)amino]pyridazin-3-yl]carbamate
CID 113041308
2-[benzyl(methyl)amino]-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319475
6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxylic acid
CID 82299929
ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
CID 134092330

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate (CID 10522473) is ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate is CCOC(=O)NC(=S)NN(Cc1ccccc1)c1cc(C)nc(C)n1.
What is the InChIKey of ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate?
The InChIKey is AMBTZQFLYBTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-24-17(23)20-16(25)21-22(11-14-8-6-5-7-9-14)15-10-12(2)18-13(3)19-15/h5-10H,4,11H2,1-3H3,(H2,20,21,23,25).
What are the key properties of ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate?
ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate has a molecular weight of 359.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate is sourced from PubChem (CID 10522473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).