1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea

C10H17BrN4OS — CID 19334286

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C10H17BrN4OS/c1-16-6-4-13-10(17)12-3-2-5-15-8-9(11)7-14-15/h7-8H,2-6H2,1H3,(H2,12,13,17)
InChIKeyGWLOGCIUHYUBKF-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.15
Rot. Bonds7

About 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea (PubChem CID 19334286) has the molecular formula C10H17BrN4OS and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea
PubChem CID19334286
Molecular FormulaC10H17BrN4OS
Molecular Weight321.24 g/mol
Exact Mass320.03
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C10H17BrN4OS/c1-16-6-4-13-10(17)12-3-2-5-15-8-9(11)7-14-15/h7-8H,2-6H2,1H3,(H2,12,13,17)
InChIKeyGWLOGCIUHYUBKF-UHFFFAOYSA-N
XLogP1.15
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea (CID 19334286) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is GWLOGCIUHYUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4OS/c1-16-6-4-13-10(17)12-3-2-5-15-8-9(11)7-14-15/h7-8H,2-6H2,1H3,(H2,12,13,17).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 321.24 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19334286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).