1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea

C18H21N5O2S — CID 166280880

IUPAC1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
SMILESCC(NC(=O)Nc1ccc2nc[nH]c(=O)c2c1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H21N5O2S/c1-10(16-23-14(8-26-16)18(2,3)4)21-17(25)22-11-5-6-13-12(7-11)15(24)20-9-19-13/h5-10H,1-4H3,(H,19,20,24)(H2,21,22,25)
InChIKeyQTOCXKWUTPRQRH-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.56
Rot. Bonds3

About 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea

1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea (PubChem CID 166280880) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea.

Molecular Properties

Compound Name1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
PubChem CID166280880
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
SMILESCC(NC(=O)Nc1ccc2nc[nH]c(=O)c2c1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H21N5O2S/c1-10(16-23-14(8-26-16)18(2,3)4)21-17(25)22-11-5-6-13-12(7-11)15(24)20-9-19-13/h5-10H,1-4H3,(H,19,20,24)(H2,21,22,25)
InChIKeyQTOCXKWUTPRQRH-UHFFFAOYSA-N
XLogP3.56
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The IUPAC name of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea (CID 166280880) is 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea.
What is the SMILES notation for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The canonical SMILES for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea is CC(NC(=O)Nc1ccc2nc[nH]c(=O)c2c1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The InChIKey is QTOCXKWUTPRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10(16-23-14(8-26-16)18(2,3)4)21-17(25)22-11-5-6-13-12(7-11)15(24)20-9-19-13/h5-10H,1-4H3,(H,19,20,24)(H2,21,22,25).
What are the key properties of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea has a molecular weight of 371.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea is sourced from PubChem (CID 166280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).