1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea

C11H18N4S — CID 2205947

IUPAC1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1c(C)nn(CC)c1C
InChIInChI=1S/C11H18N4S/c1-5-7-12-11(16)13-10-8(3)14-15(6-2)9(10)4/h5H,1,6-7H2,2-4H3,(H2,12,13,16)
InChIKeySEILGSINQROCEC-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.99
Rot. Bonds4

About 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea

1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea (PubChem CID 2205947) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea
PubChem CID2205947
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1c(C)nn(CC)c1C
InChIInChI=1S/C11H18N4S/c1-5-7-12-11(16)13-10-8(3)14-15(6-2)9(10)4/h5H,1,6-7H2,2-4H3,(H2,12,13,16)
InChIKeySEILGSINQROCEC-UHFFFAOYSA-N
XLogP1.99
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea (CID 2205947) is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1c(C)nn(CC)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea?
The InChIKey is SEILGSINQROCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-5-7-12-11(16)13-10-8(3)14-15(6-2)9(10)4/h5H,1,6-7H2,2-4H3,(H2,12,13,16).
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea?
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea has a molecular weight of 238.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 2205947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).