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

C12H13FN4S — CID 17279709

IUPAC1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCn1cc(CNC(=S)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C12H13FN4S/c1-17-8-9(7-15-17)6-14-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-8H,6H2,1H3,(H2,14,16,18)
InChIKeyOHNLPCQHLNTWOS-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.05
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 17279709) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
PubChem CID17279709
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCn1cc(CNC(=S)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C12H13FN4S/c1-17-8-9(7-15-17)6-14-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-8H,6H2,1H3,(H2,14,16,18)
InChIKeyOHNLPCQHLNTWOS-UHFFFAOYSA-N
XLogP2.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.05
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-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326723
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 17282045
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47364485
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
1-(4-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43225777
6-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-3-amine
CID 75355989

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 17279709) is 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea is Cn1cc(CNC(=S)Nc2ccc(F)cc2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is OHNLPCQHLNTWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-17-8-9(7-15-17)6-14-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-8H,6H2,1H3,(H2,14,16,18).
What are the key properties of 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 264.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17279709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).