1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea

C20H21FN4S — CID 19677964

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN4S/c1-14-19(15(2)25(24-14)13-17-6-4-3-5-7-17)23-20(26)22-12-16-8-10-18(21)11-9-16/h3-11H,12-13H2,1-2H3,(H2,22,23,26)
InChIKeyXOOPMMWYXXNDRQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.17
Rot. Bonds5

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 19677964) has the molecular formula C20H21FN4S and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID19677964
Molecular FormulaC20H21FN4S
Molecular Weight368.48 g/mol
Exact Mass368.15
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN4S/c1-14-19(15(2)25(24-14)13-17-6-4-3-5-7-17)23-20(26)22-12-16-8-10-18(21)11-9-16/h3-11H,12-13H2,1-2H3,(H2,22,23,26)
InChIKeyXOOPMMWYXXNDRQ-UHFFFAOYSA-N
XLogP4.17
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.17
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-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326966
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea (CID 19677964) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is XOOPMMWYXXNDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4S/c1-14-19(15(2)25(24-14)13-17-6-4-3-5-7-17)23-20(26)22-12-16-8-10-18(21)11-9-16/h3-11H,12-13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 368.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 19677964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).