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

C13H13BrF2N4S — CID 2206354

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H13BrF2N4S/c14-9-7-18-20(8-9)5-1-4-17-13(21)19-12-3-2-10(15)6-11(12)16/h2-3,6-8H,1,4-5H2,(H2,17,19,21)
InChIKeyIZEQVDLRIGFFRI-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.30
Rot. Bonds5

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2206354) has the molecular formula C13H13BrF2N4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
PubChem CID2206354
Molecular FormulaC13H13BrF2N4S
Molecular Weight375.24 g/mol
Exact Mass374.00
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H13BrF2N4S/c14-9-7-18-20(8-9)5-1-4-17-13(21)19-12-3-2-10(15)6-11(12)16/h2-3,6-8H,1,4-5H2,(H2,17,19,21)
InChIKeyIZEQVDLRIGFFRI-UHFFFAOYSA-N
XLogP3.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
1-(2,4-difluorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17266651
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300753
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19295855
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea (CID 2206354) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NCCCn2cc(Br)cn2)c(F)c1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is IZEQVDLRIGFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4S/c14-9-7-18-20(8-9)5-1-4-17-13(21)19-12-3-2-10(15)6-11(12)16/h2-3,6-8H,1,4-5H2,(H2,17,19,21).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 375.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2206354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).