1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea

C11H18N4O3S — CID 47200248

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea
SMILESCCn1cc(NC(=O)NCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H18N4O3S/c1-2-15-7-10(6-13-15)14-11(16)12-5-9-3-4-19(17,18)8-9/h6-7,9H,2-5,8H2,1H3,(H2,12,14,16)
InChIKeyBOTLAFCPNVDMGV-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.46
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea (PubChem CID 47200248) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea
PubChem CID47200248
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea
SMILESCCn1cc(NC(=O)NCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H18N4O3S/c1-2-15-7-10(6-13-15)14-11(16)12-5-9-3-4-19(17,18)8-9/h6-7,9H,2-5,8H2,1H3,(H2,12,14,16)
InChIKeyBOTLAFCPNVDMGV-UHFFFAOYSA-N
XLogP0.46
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea (CID 47200248) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea is CCn1cc(NC(=O)NCC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea?
The InChIKey is BOTLAFCPNVDMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-2-15-7-10(6-13-15)14-11(16)12-5-9-3-4-19(17,18)8-9/h6-7,9H,2-5,8H2,1H3,(H2,12,14,16).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea has a molecular weight of 286.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-ethylpyrazol-4-yl)urea is sourced from PubChem (CID 47200248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).