1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C14H16FN5OS — CID 842925

IUPAC1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H16FN5OS/c1-10-8-16-20(9-10)7-6-13(21)18-19-14(22)17-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyQGXKYBUXKRITGC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.74
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 842925) has the molecular formula C14H16FN5OS and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID842925
Molecular FormulaC14H16FN5OS
Molecular Weight321.38 g/mol
Exact Mass321.11
IUPAC Name1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H16FN5OS/c1-10-8-16-20(9-10)7-6-13(21)18-19-14(22)17-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyQGXKYBUXKRITGC-UHFFFAOYSA-N
XLogP1.74
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842923
N-(3-chlorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842961
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
1-[[(1,3-Dimethyl-4-pyrazolyl)-oxomethyl]amino]-3-(4-methylphenyl)thiourea
CID 842630
N-(3-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842941
2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 842990
N-(4-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842997
N-(4-fluorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998418
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 999614
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 1000301
N-[(2-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 122186616
N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 122186617

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 842925) is 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is Cc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is QGXKYBUXKRITGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5OS/c1-10-8-16-20(9-10)7-6-13(21)18-19-14(22)17-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 321.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 842925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).