1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea

C14H22N6OS — CID 19445908

IUPAC1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCOC)cn2)c1C
InChIInChI=1S/C14H22N6OS/c1-4-20-11(2)12(7-17-20)9-19-10-13(8-16-19)18-14(22)15-5-6-21-3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,18,22)
InChIKeyGDPWRLJQLPTGOF-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.39
Rot. Bonds7

About 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 19445908) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
PubChem CID19445908
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCOC)cn2)c1C
InChIInChI=1S/C14H22N6OS/c1-4-20-11(2)12(7-17-20)9-19-10-13(8-16-19)18-14(22)15-5-6-21-3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,18,22)
InChIKeyGDPWRLJQLPTGOF-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea (CID 19445908) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea is CCn1ncc(Cn2cc(NC(=S)NCCOC)cn2)c1C.
What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is GDPWRLJQLPTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-4-20-11(2)12(7-17-20)9-19-10-13(8-16-19)18-14(22)15-5-6-21-3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,18,22).
What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea?
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 322.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19445908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).