1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea

C12H13FN4S — CID 4771201

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C12H13FN4S/c1-14-12(18)16-10-6-15-17(8-10)7-9-4-2-3-5-11(9)13/h2-6,8H,7H2,1H3,(H2,14,16,18)
InChIKeyNNPIHOHQGTWTCX-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.99
Rot. Bonds3

About 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea

1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea (PubChem CID 4771201) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
PubChem CID4771201
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C12H13FN4S/c1-14-12(18)16-10-6-15-17(8-10)7-9-4-2-3-5-11(9)13/h2-6,8H,7H2,1H3,(H2,14,16,18)
InChIKeyNNPIHOHQGTWTCX-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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

CID 4362222
CID 4362222
CID 2807796
CID 2807796
CID 16192840
CID 16192840
CID 206694
CID 206694
CID 2957739
CID 2957739
CID 6878515
CID 6878515
CID 573282
CID 573282
CID 978115
CID 978115
CID 206698
CID 206698
CID 44630919
CID 44630919
CID 2957073
CID 2957073
CID 206687
CID 206687

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea (CID 4771201) is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea is CNC(=S)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The InChIKey is NNPIHOHQGTWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-14-12(18)16-10-6-15-17(8-10)7-9-4-2-3-5-11(9)13/h2-6,8H,7H2,1H3,(H2,14,16,18).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea has a molecular weight of 264.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea is sourced from PubChem (CID 4771201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).