1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea

C16H21BrN4S — CID 2957073

IUPAC1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1
InChIInChI=1S/C16H21BrN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22)
InChIKeyLYJLSUIDABKXMN-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea

1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea (PubChem CID 2957073) has the molecular formula C16H21BrN4S and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea
PubChem CID2957073
Molecular FormulaC16H21BrN4S
Molecular Weight381.34 g/mol
Exact Mass380.07
IUPAC Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1
InChIInChI=1S/C16H21BrN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22)
InChIKeyLYJLSUIDABKXMN-UHFFFAOYSA-N
XLogP4.15
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea (CID 2957073) is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea is CCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea?
The InChIKey is LYJLSUIDABKXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea?
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea has a molecular weight of 381.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-butan-2-ylphenyl)thiourea is sourced from PubChem (CID 2957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).