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

C18H21FN6S — CID 19324821

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN6S/c1-12-17(13(2)24(3)23-12)9-20-18(26)22-16-8-21-25(11-16)10-14-4-6-15(19)7-5-14/h4-8,11H,9-10H2,1-3H3,(H2,20,22,26)
InChIKeyABYMTYAJIXMETD-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.91
Rot. Bonds5

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

1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324821) has the molecular formula C18H21FN6S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324821
Molecular FormulaC18H21FN6S
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN6S/c1-12-17(13(2)24(3)23-12)9-20-18(26)22-16-8-21-25(11-16)10-14-4-6-15(19)7-5-14/h4-8,11H,9-10H2,1-3H3,(H2,20,22,26)
InChIKeyABYMTYAJIXMETD-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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
CID 19454220
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 19324821) is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is ABYMTYAJIXMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6S/c1-12-17(13(2)24(3)23-12)9-20-18(26)22-16-8-21-25(11-16)10-14-4-6-15(19)7-5-14/h4-8,11H,9-10H2,1-3H3,(H2,20,22,26).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-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-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).