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

C13H15FN4S — CID 17282045

IUPAC1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(CNC(=S)Nc2ccc(F)cc2)nn1C
InChIInChI=1S/C13H15FN4S/c1-9-7-12(17-18(9)2)8-15-13(19)16-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,19)
InChIKeyJHYAVEBQOCNSME-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.35
Rot. Bonds3

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

1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea (PubChem CID 17282045) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
PubChem CID17282045
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(CNC(=S)Nc2ccc(F)cc2)nn1C
InChIInChI=1S/C13H15FN4S/c1-9-7-12(17-18(9)2)8-15-13(19)16-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,19)
InChIKeyJHYAVEBQOCNSME-UHFFFAOYSA-N
XLogP2.35
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.35
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-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 17380994
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955036
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 19584926
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 2206236
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 17279709
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333432
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea (CID 17282045) is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea is Cc1cc(CNC(=S)Nc2ccc(F)cc2)nn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is JHYAVEBQOCNSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-9-7-12(17-18(9)2)8-15-13(19)16-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea?
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 278.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 17282045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).