1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea

C18H16BrFN4S — CID 2211807

IUPAC1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C18H16BrFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25)
InChIKeyZTROWOBWRBQBSA-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.32
Rot. Bonds5

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 2211807) has the molecular formula C18H16BrFN4S and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID2211807
Molecular FormulaC18H16BrFN4S
Molecular Weight419.32 g/mol
Exact Mass418.03
IUPAC Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C18H16BrFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25)
InChIKeyZTROWOBWRBQBSA-UHFFFAOYSA-N
XLogP4.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.32
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

N-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-N'-(4-sec-butylphenyl)thiourea
CID 2957073
1-[3-(4-Bromophenyl)-1-phenylpyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17558195
4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1H-pyrimidine-2-thione
CID 57390681
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
CID 118715494
1-(4-fluorobenzyl)-3-[3-(1H-pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-cyclohexyl-3-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]thiourea
CID 978055
1-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2206714
1-[1-[(4-Bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 2209925
1-[1-(4-bromobenzyl)-1H-pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 2211628
N-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-1H-pyrazol-4-amine
CID 43534732
3-(4-Bromophenyl)-1-(4-fluorophenyl)pyrazol-4-amine
CID 83222982
(E)-N-[3-[[5-(4-bromo-3,5-difluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrimidin-6-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163281364

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 2211807) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is ZTROWOBWRBQBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 419.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 2211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).