1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

C18H23FN4OS — CID 19343492

IUPAC1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H23FN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25)
InChIKeyHVUBYJVFCXIIKM-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.15
Rot. Bonds5

About 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19343492) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19343492
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H23FN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25)
InChIKeyHVUBYJVFCXIIKM-UHFFFAOYSA-N
XLogP3.15
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 19343492) is 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is HVUBYJVFCXIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 362.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19343492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).