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

C14H22N6OS — CID 19445958

IUPAC1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCOCn1cc(NC(=S)NCc2cn(CC)nc2C)cn1
InChIInChI=1S/C14H22N6OS/c1-4-19-8-12(11(3)18-19)6-15-14(22)17-13-7-16-20(9-13)10-21-5-2/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22)
InChIKeyGQWIBONMBYCTSL-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.89
Rot. Bonds7

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

1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19445958) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19445958
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCOCn1cc(NC(=S)NCc2cn(CC)nc2C)cn1
InChIInChI=1S/C14H22N6OS/c1-4-19-8-12(11(3)18-19)6-15-14(22)17-13-7-16-20(9-13)10-21-5-2/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22)
InChIKeyGQWIBONMBYCTSL-UHFFFAOYSA-N
XLogP1.89
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.89
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-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19445958) is 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCOCn1cc(NC(=S)NCc2cn(CC)nc2C)cn1.
What is the InChIKey of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is GQWIBONMBYCTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-4-19-8-12(11(3)18-19)6-15-14(22)17-13-7-16-20(9-13)10-21-5-2/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22).
What are the key properties of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 322.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19445958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).