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

C11H19BrN4OS — CID 17269931

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H19BrN4OS/c1-17-7-3-5-14-11(18)13-4-2-6-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,18)
InChIKeyJVIACZQVBSZUSX-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.54
Rot. Bonds8

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea (PubChem CID 17269931) has the molecular formula C11H19BrN4OS and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
PubChem CID17269931
Molecular FormulaC11H19BrN4OS
Molecular Weight335.27 g/mol
Exact Mass334.05
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H19BrN4OS/c1-17-7-3-5-14-11(18)13-4-2-6-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,18)
InChIKeyJVIACZQVBSZUSX-UHFFFAOYSA-N
XLogP1.54
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.54
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-methoxypropyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea (CID 17269931) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is JVIACZQVBSZUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4OS/c1-17-7-3-5-14-11(18)13-4-2-6-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,18).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 335.27 g/mol, XLogP of 1.54, 8 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-methoxypropyl)thiourea is sourced from PubChem (CID 17269931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).