ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate

C14H17N5O2S — CID 7315482

IUPACethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NN(C)c1nc(C)c2ccccc2n1
InChIInChI=1S/C14H17N5O2S/c1-4-21-14(20)17-13(22)18-19(3)12-15-9(2)10-7-5-6-8-11(10)16-12/h5-8H,4H2,1-3H3,(H2,17,18,20,22)
InChIKeyKDFFTOUREDWZMA-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.91
Rot. Bonds3

About ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate

ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate (PubChem CID 7315482) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate
PubChem CID7315482
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Nameethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NN(C)c1nc(C)c2ccccc2n1
InChIInChI=1S/C14H17N5O2S/c1-4-21-14(20)17-13(22)18-19(3)12-15-9(2)10-7-5-6-8-11(10)16-12/h5-8H,4H2,1-3H3,(H2,17,18,20,22)
InChIKeyKDFFTOUREDWZMA-UHFFFAOYSA-N
XLogP1.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate (CID 7315482) is ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate is CCOC(=O)NC(=S)NN(C)c1nc(C)c2ccccc2n1.
What is the InChIKey of ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate?
The InChIKey is KDFFTOUREDWZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-4-21-14(20)17-13(22)18-19(3)12-15-9(2)10-7-5-6-8-11(10)16-12/h5-8H,4H2,1-3H3,(H2,17,18,20,22).
What are the key properties of ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate?
ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate has a molecular weight of 319.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[methyl-(4-methylquinazolin-2-yl)amino]carbamothioyl]carbamate is sourced from PubChem (CID 7315482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).