1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea

C16H24N4OS — CID 75523892

IUPAC1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCc1ccsc1
InChIInChI=1S/C16H24N4OS/c1-11(14-9-20(16(3,4)5)19-12(14)2)18-15(21)17-8-13-6-7-22-10-13/h6-7,9-11H,8H2,1-5H3,(H2,17,18,21)
InChIKeyYMDHKGVRQXSIFZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea

1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea (PubChem CID 75523892) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
PubChem CID75523892
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCc1ccsc1
InChIInChI=1S/C16H24N4OS/c1-11(14-9-20(16(3,4)5)19-12(14)2)18-15(21)17-8-13-6-7-22-10-13/h6-7,9-11H,8H2,1-5H3,(H2,17,18,21)
InChIKeyYMDHKGVRQXSIFZ-UHFFFAOYSA-N
XLogP3.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea (CID 75523892) is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea is Cc1nn(C(C)(C)C)cc1C(C)NC(=O)NCc1ccsc1.
What is the InChIKey of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea?
The InChIKey is YMDHKGVRQXSIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-11(14-9-20(16(3,4)5)19-12(14)2)18-15(21)17-8-13-6-7-22-10-13/h6-7,9-11H,8H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea?
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea has a molecular weight of 320.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 75523892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).