1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea

C14H19N5O2S — CID 58712371

IUPAC1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
SMILESCNC(=O)Nc1c(Nc2cncc(C(C)(C)C)c2)s[nH]c1=O
InChIInChI=1S/C14H19N5O2S/c1-14(2,3)8-5-9(7-16-6-8)17-12-10(11(20)19-22-12)18-13(21)15-4/h5-7,17H,1-4H3,(H,19,20)(H2,15,18,21)
InChIKeyQJLISUQXCBYEOW-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.62
Rot. Bonds3

About 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea

1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea (PubChem CID 58712371) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
PubChem CID58712371
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
SMILESCNC(=O)Nc1c(Nc2cncc(C(C)(C)C)c2)s[nH]c1=O
InChIInChI=1S/C14H19N5O2S/c1-14(2,3)8-5-9(7-16-6-8)17-12-10(11(20)19-22-12)18-13(21)15-4/h5-7,17H,1-4H3,(H,19,20)(H2,15,18,21)
InChIKeyQJLISUQXCBYEOW-UHFFFAOYSA-N
XLogP2.62
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The IUPAC name of 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea (CID 58712371) is 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The canonical SMILES for 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea is CNC(=O)Nc1c(Nc2cncc(C(C)(C)C)c2)s[nH]c1=O.
What is the InChIKey of 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
The InChIKey is QJLISUQXCBYEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-14(2,3)8-5-9(7-16-6-8)17-12-10(11(20)19-22-12)18-13(21)15-4/h5-7,17H,1-4H3,(H,19,20)(H2,15,18,21).
What are the key properties of 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea?
1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea has a molecular weight of 321.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-3-pyridinyl)amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea is sourced from PubChem (CID 58712371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).