1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea

C9H16N4S — CID 4767720

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
SMILESCc1c(NC(=S)NC(C)C)cnn1C
InChIInChI=1S/C9H16N4S/c1-6(2)11-9(14)12-8-5-10-13(4)7(8)3/h5-6H,1-4H3,(H2,11,12,14)
InChIKeyWJPJTRQOKWPQEU-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.42
Rot. Bonds2

About 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea

1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea (PubChem CID 4767720) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
PubChem CID4767720
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
SMILESCc1c(NC(=S)NC(C)C)cnn1C
InChIInChI=1S/C9H16N4S/c1-6(2)11-9(14)12-8-5-10-13(4)7(8)3/h5-6H,1-4H3,(H2,11,12,14)
InChIKeyWJPJTRQOKWPQEU-UHFFFAOYSA-N
XLogP1.42
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea (CID 4767720) is 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea is Cc1c(NC(=S)NC(C)C)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The InChIKey is WJPJTRQOKWPQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6(2)11-9(14)12-8-5-10-13(4)7(8)3/h5-6H,1-4H3,(H2,11,12,14).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea has a molecular weight of 212.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 4767720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).