1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

C19H18ClFN4S — CID 19405476

IUPAC1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(21)10-17(15)20/h2-10H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyQRORMQOTHUGTCK-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.52
Rot. Bonds5

About 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19405476) has the molecular formula C19H18ClFN4S and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
PubChem CID19405476
Molecular FormulaC19H18ClFN4S
Molecular Weight388.90 g/mol
Exact Mass388.09
IUPAC Name1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(21)10-17(15)20/h2-10H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyQRORMQOTHUGTCK-UHFFFAOYSA-N
XLogP4.52
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.52
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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19405486
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19403517
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19405476) is 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is Cc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The InChIKey is QRORMQOTHUGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(21)10-17(15)20/h2-10H,11-12H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 388.90 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19405476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).