1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea

C12H14N4S — CID 972523

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c1-8-11(9(2)16-15-8)14-12(17)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUFUNUJNHBLFDTF-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.84
Rot. Bonds2

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea (PubChem CID 972523) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea
PubChem CID972523
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c1-8-11(9(2)16-15-8)14-12(17)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUFUNUJNHBLFDTF-UHFFFAOYSA-N
XLogP2.84
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea (CID 972523) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea is Cc1n[nH]c(C)c1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea?
The InChIKey is UFUNUJNHBLFDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-11(9(2)16-15-8)14-12(17)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea has a molecular weight of 246.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-phenylthiourea is sourced from PubChem (CID 972523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).