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

C15H19FN4S — CID 19343516

IUPAC1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C15H19FN4S/c1-4-17-15(21)18-14-10(2)19-20(11(14)3)9-12-6-5-7-13(16)8-12/h5-8H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyPKAWMEKXBKPPHA-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.99
Rot. Bonds4

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

1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343516) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19343516
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C15H19FN4S/c1-4-17-15(21)18-14-10(2)19-20(11(14)3)9-12-6-5-7-13(16)8-12/h5-8H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyPKAWMEKXBKPPHA-UHFFFAOYSA-N
XLogP2.99
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.99
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

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
2-ethyl-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19404141
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclohexanecarboxamide
CID 19405937

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343516) is 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCNC(=S)Nc1c(C)nn(Cc2cccc(F)c2)c1C.
What is the InChIKey of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is PKAWMEKXBKPPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-4-17-15(21)18-14-10(2)19-20(11(14)3)9-12-6-5-7-13(16)8-12/h5-8H,4,9H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 306.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).