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

C12H21BrN4OS — CID 19334261

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H21BrN4OS/c1-2-18-8-4-6-15-12(19)14-5-3-7-17-10-11(13)9-16-17/h9-10H,2-8H2,1H3,(H2,14,15,19)
InChIKeyIPZDKMLIQGWOCF-UHFFFAOYSA-N
MW349.30 g/mol
LogP1.93
Rot. Bonds9

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19334261) has the molecular formula C12H21BrN4OS and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
PubChem CID19334261
Molecular FormulaC12H21BrN4OS
Molecular Weight349.30 g/mol
Exact Mass348.06
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H21BrN4OS/c1-2-18-8-4-6-15-12(19)14-5-3-7-17-10-11(13)9-16-17/h9-10H,2-8H2,1H3,(H2,14,15,19)
InChIKeyIPZDKMLIQGWOCF-UHFFFAOYSA-N
XLogP1.93
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.93
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-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea (CID 19334261) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is IPZDKMLIQGWOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4OS/c1-2-18-8-4-6-15-12(19)14-5-3-7-17-10-11(13)9-16-17/h9-10H,2-8H2,1H3,(H2,14,15,19).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 1.93, 9 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-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 19334261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).