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

C8H14N4S — CID 5270685

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(C)n[nH]c1C
InChIInChI=1S/C8H14N4S/c1-4-9-8(13)10-7-5(2)11-12-6(7)3/h4H2,1-3H3,(H,11,12)(H2,9,10,13)
InChIKeyBHNJYXHSCLPFOK-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.33
Rot. Bonds2

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

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea (PubChem CID 5270685) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea
PubChem CID5270685
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(C)n[nH]c1C
InChIInChI=1S/C8H14N4S/c1-4-9-8(13)10-7-5(2)11-12-6(7)3/h4H2,1-3H3,(H,11,12)(H2,9,10,13)
InChIKeyBHNJYXHSCLPFOK-UHFFFAOYSA-N
XLogP1.33
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.33
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-ethylthiourea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea (CID 5270685) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea is CCNC(=S)Nc1c(C)n[nH]c1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea?
The InChIKey is BHNJYXHSCLPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-4-9-8(13)10-7-5(2)11-12-6(7)3/h4H2,1-3H3,(H,11,12)(H2,9,10,13).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-ethylthiourea has a molecular weight of 198.29 g/mol, XLogP of 1.33, 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-ethylthiourea is sourced from PubChem (CID 5270685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).