1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C13H12BrF3N4S — CID 2206714

IUPAC1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCn1cc(Br)cn1
InChIInChI=1S/C13H12BrF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22)
InChIKeyDLRMQBQRHDJVJY-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2206714) has the molecular formula C13H12BrF3N4S and a molecular weight of 393.23 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2206714
Molecular FormulaC13H12BrF3N4S
Molecular Weight393.23 g/mol
Exact Mass391.99
IUPAC Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCn1cc(Br)cn1
InChIInChI=1S/C13H12BrF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22)
InChIKeyDLRMQBQRHDJVJY-UHFFFAOYSA-N
XLogP3.65
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2957073
CID 2957073
CID 971053
CID 971053
CID 970237
CID 970237
CID 970491
CID 970491
CID 971195
CID 971195
CID 971576
CID 971576
CID 978055
CID 978055
CID 1295858
CID 1295858
CID 2206354
CID 2206354
CID 2206684
CID 2206684
CID 2207996
CID 2207996
CID 2208318
CID 2208318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2206714) is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NCCn1cc(Br)cn1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DLRMQBQRHDJVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 393.23 g/mol, XLogP of 3.65, 4 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-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).