1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C18H21FN6S — CID 19324796

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C18H21FN6S/c1-12-15(13(2)24(3)22-12)10-20-18(26)21-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-9H,10-11H2,1-3H3,(H2,20,21,23,26)
InChIKeyHXPOJCLIWQCZQR-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.91
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324796) has the molecular formula C18H21FN6S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324796
Molecular FormulaC18H21FN6S
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C18H21FN6S/c1-12-15(13(2)24(3)22-12)10-20-18(26)21-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-9H,10-11H2,1-3H3,(H2,20,21,23,26)
InChIKeyHXPOJCLIWQCZQR-UHFFFAOYSA-N
XLogP2.91
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
1-(1,3-dimethylpyrazol-4-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19342858
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
CID 19324866
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573051
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19572878
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 998871
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 19324796) is 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2F)n1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is HXPOJCLIWQCZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6S/c1-12-15(13(2)24(3)22-12)10-20-18(26)21-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-9H,10-11H2,1-3H3,(H2,20,21,23,26).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 372.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).