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

C15H24N6OS — CID 19445879

IUPAC1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCCOC)cn2)c1C
InChIInChI=1S/C15H24N6OS/c1-4-21-12(2)13(8-18-21)10-20-11-14(9-17-20)19-15(23)16-6-5-7-22-3/h8-9,11H,4-7,10H2,1-3H3,(H2,16,19,23)
InChIKeyJVZNLAAMOSKRAW-UHFFFAOYSA-N
MW336.47 g/mol
LogP1.78
Rot. Bonds8

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

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 19445879) has the molecular formula C15H24N6OS and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
PubChem CID19445879
Molecular FormulaC15H24N6OS
Molecular Weight336.47 g/mol
Exact Mass336.17
IUPAC Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCCOC)cn2)c1C
InChIInChI=1S/C15H24N6OS/c1-4-21-12(2)13(8-18-21)10-20-11-14(9-17-20)19-15(23)16-6-5-7-22-3/h8-9,11H,4-7,10H2,1-3H3,(H2,16,19,23)
InChIKeyJVZNLAAMOSKRAW-UHFFFAOYSA-N
XLogP1.78
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.78
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-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea (CID 19445879) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea is CCn1ncc(Cn2cc(NC(=S)NCCCOC)cn2)c1C.
What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is JVZNLAAMOSKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6OS/c1-4-21-12(2)13(8-18-21)10-20-11-14(9-17-20)19-15(23)16-6-5-7-22-3/h8-9,11H,4-7,10H2,1-3H3,(H2,16,19,23).
What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 336.47 g/mol, XLogP of 1.78, 8 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-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19445879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).