1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C8H14N4S — CID 19571839

IUPAC1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C8H14N4S/c1-3-9-8(13)10-6-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H2,9,10,13)
InChIKeyDGOGWPZZEZMWFX-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.40
Rot. Bonds3

About 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571839) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19571839
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C8H14N4S/c1-3-9-8(13)10-6-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H2,9,10,13)
InChIKeyDGOGWPZZEZMWFX-UHFFFAOYSA-N
XLogP0.40
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.40
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-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19571839) is 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea is CCNC(=S)NCc1ccn(C)n1.
What is the InChIKey of 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is DGOGWPZZEZMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-3-9-8(13)10-6-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H2,9,10,13).
What are the key properties of 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 198.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).