3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

C17H19FN6S — CID 19456256

IUPAC3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN6S/c1-22(11-15-7-8-23(2)21-15)17(25)20-16-9-19-24(12-16)10-13-3-5-14(18)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,25)
InChIKeyJCYNACUIOZHKGH-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.63
Rot. Bonds5

About 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19456256) has the molecular formula C17H19FN6S and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19456256
Molecular FormulaC17H19FN6S
Molecular Weight358.45 g/mol
Exact Mass358.14
IUPAC Name3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN6S/c1-22(11-15-7-8-23(2)21-15)17(25)20-16-9-19-24(12-16)10-13-3-5-14(18)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,25)
InChIKeyJCYNACUIOZHKGH-UHFFFAOYSA-N
XLogP2.63
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
CID 19454220
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-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19456256) is 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is CN(Cc1ccn(C)n1)C(=S)Nc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is JCYNACUIOZHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S/c1-22(11-15-7-8-23(2)21-15)17(25)20-16-9-19-24(12-16)10-13-3-5-14(18)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,25).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 358.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19456256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).