1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea

C9H14BrN5OS — CID 2819892

IUPAC1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H14BrN5OS/c1-5-8(10)6(2)15(14-5)4-7(16)12-13-9(17)11-3/h4H2,1-3H3,(H,12,16)(H2,11,13,17)
InChIKeyLQCNCFOQQRSTAS-UHFFFAOYSA-N
MW320.22 g/mol
LogP0.39
Rot. Bonds2

About 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea

1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea (PubChem CID 2819892) has the molecular formula C9H14BrN5OS and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
PubChem CID2819892
Molecular FormulaC9H14BrN5OS
Molecular Weight320.22 g/mol
Exact Mass319.01
IUPAC Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H14BrN5OS/c1-5-8(10)6(2)15(14-5)4-7(16)12-13-9(17)11-3/h4H2,1-3H3,(H,12,16)(H2,11,13,17)
InChIKeyLQCNCFOQQRSTAS-UHFFFAOYSA-N
XLogP0.39
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 50.39
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)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea (CID 2819892) is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea?
The InChIKey is LQCNCFOQQRSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5OS/c1-5-8(10)6(2)15(14-5)4-7(16)12-13-9(17)11-3/h4H2,1-3H3,(H,12,16)(H2,11,13,17).
What are the key properties of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea?
1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea has a molecular weight of 320.22 g/mol, XLogP of 0.39, 2 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)acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 2819892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).