1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea

C13H22N4OS — CID 71920194

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCn1cc(CCNC(=O)NCC2(C)CCCS2)cn1
InChIInChI=1S/C13H22N4OS/c1-13(5-3-7-19-13)10-15-12(18)14-6-4-11-8-16-17(2)9-11/h8-9H,3-7,10H2,1-2H3,(H2,14,15,18)
InChIKeySBGXLUTYNZUTDE-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 71920194) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID71920194
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCn1cc(CCNC(=O)NCC2(C)CCCS2)cn1
InChIInChI=1S/C13H22N4OS/c1-13(5-3-7-19-13)10-15-12(18)14-6-4-11-8-16-17(2)9-11/h8-9H,3-7,10H2,1-2H3,(H2,14,15,18)
InChIKeySBGXLUTYNZUTDE-UHFFFAOYSA-N
XLogP1.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea (CID 71920194) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea is Cn1cc(CCNC(=O)NCC2(C)CCCS2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is SBGXLUTYNZUTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(5-3-7-19-13)10-15-12(18)14-6-4-11-8-16-17(2)9-11/h8-9H,3-7,10H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 282.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 71920194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).