1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea

C11H18BrN5OS — CID 153316741

IUPAC1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(C)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H18BrN5OS/c1-5-13-11(19)15-14-10(18)8(4)17-7(3)9(12)6(2)16-17/h8H,5H2,1-4H3,(H,14,18)(H2,13,15,19)
InChIKeyTWPXBMJRHGFVOS-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.34
Rot. Bonds3

About 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea

1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea (PubChem CID 153316741) has the molecular formula C11H18BrN5OS and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea
PubChem CID153316741
Molecular FormulaC11H18BrN5OS
Molecular Weight348.27 g/mol
Exact Mass347.04
IUPAC Name1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(C)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H18BrN5OS/c1-5-13-11(19)15-14-10(18)8(4)17-7(3)9(12)6(2)16-17/h8H,5H2,1-4H3,(H,14,18)(H2,13,15,19)
InChIKeyTWPXBMJRHGFVOS-UHFFFAOYSA-N
XLogP1.34
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea?
The IUPAC name of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea (CID 153316741) is 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea.
What is the SMILES notation for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea?
The canonical SMILES for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea is CCNC(=S)NNC(=O)C(C)n1nc(C)c(Br)c1C.
What is the InChIKey of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea?
The InChIKey is TWPXBMJRHGFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5OS/c1-5-13-11(19)15-14-10(18)8(4)17-7(3)9(12)6(2)16-17/h8H,5H2,1-4H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea?
1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea has a molecular weight of 348.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea is sourced from PubChem (CID 153316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).