1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea

C18H28N6OS2 — CID 72949715

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ncc(CCN2CCSCC2)s1
InChIInChI=1S/C18H28N6OS2/c1-18(2,3)14-11-15(23(4)22-14)20-16(25)21-17-19-12-13(27-17)5-6-24-7-9-26-10-8-24/h11-12H,5-10H2,1-4H3,(H2,19,20,21,25)
InChIKeyPKZURBREBLJULZ-UHFFFAOYSA-N
MW408.60 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea (PubChem CID 72949715) has the molecular formula C18H28N6OS2 and a molecular weight of 408.60 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
PubChem CID72949715
Molecular FormulaC18H28N6OS2
Molecular Weight408.60 g/mol
Exact Mass408.18
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ncc(CCN2CCSCC2)s1
InChIInChI=1S/C18H28N6OS2/c1-18(2,3)14-11-15(23(4)22-14)20-16(25)21-17-19-12-13(27-17)5-6-24-7-9-26-10-8-24/h11-12H,5-10H2,1-4H3,(H2,19,20,21,25)
InChIKeyPKZURBREBLJULZ-UHFFFAOYSA-N
XLogP3.41
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea (CID 72949715) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ncc(CCN2CCSCC2)s1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is PKZURBREBLJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS2/c1-18(2,3)14-11-15(23(4)22-14)20-16(25)21-17-19-12-13(27-17)5-6-24-7-9-26-10-8-24/h11-12H,5-10H2,1-4H3,(H2,19,20,21,25).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 408.60 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[5-(2-thiomorpholin-4-ylethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 72949715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).