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

C16H26N6OS — CID 19445891

IUPAC1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCOCCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1
InChIInChI=1S/C16H26N6OS/c1-4-22-13(3)14(9-19-22)11-21-12-15(10-18-21)20-16(24)17-7-6-8-23-5-2/h9-10,12H,4-8,11H2,1-3H3,(H2,17,20,24)
InChIKeyGSYHSQCEGLNRQR-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.17
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445891) has the molecular formula C16H26N6OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445891
Molecular FormulaC16H26N6OS
Molecular Weight350.49 g/mol
Exact Mass350.19
IUPAC Name1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCOCCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1
InChIInChI=1S/C16H26N6OS/c1-4-22-13(3)14(9-19-22)11-21-12-15(10-18-21)20-16(24)17-7-6-8-23-5-2/h9-10,12H,4-8,11H2,1-3H3,(H2,17,20,24)
InChIKeyGSYHSQCEGLNRQR-UHFFFAOYSA-N
XLogP2.17
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.17
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-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445891) is 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCOCCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is GSYHSQCEGLNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS/c1-4-22-13(3)14(9-19-22)11-21-12-15(10-18-21)20-16(24)17-7-6-8-23-5-2/h9-10,12H,4-8,11H2,1-3H3,(H2,17,20,24).
What are the key properties of 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 350.49 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).