1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

C13H20N6OS — CID 19445652

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(COC)c2)c(C)n1
InChIInChI=1S/C13H20N6OS/c1-4-18-7-11(10(2)17-18)5-14-13(21)16-12-6-15-19(8-12)9-20-3/h6-8H,4-5,9H2,1-3H3,(H2,14,16,21)
InChIKeyZIMHZAYAOXVZQZ-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.50
Rot. Bonds6

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445652) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445652
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(COC)c2)c(C)n1
InChIInChI=1S/C13H20N6OS/c1-4-18-7-11(10(2)17-18)5-14-13(21)16-12-6-15-19(8-12)9-20-3/h6-8H,4-5,9H2,1-3H3,(H2,14,16,21)
InChIKeyZIMHZAYAOXVZQZ-UHFFFAOYSA-N
XLogP1.50
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (CID 19445652) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is CCn1cc(CNC(=S)Nc2cnn(COC)c2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is ZIMHZAYAOXVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-4-18-7-11(10(2)17-18)5-14-13(21)16-12-6-15-19(8-12)9-20-3/h6-8H,4-5,9H2,1-3H3,(H2,14,16,21).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 308.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).