1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C23H24N6S — CID 19395033

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cn1
InChIInChI=1S/C23H24N6S/c1-17-7-3-5-9-19(17)14-28-12-11-22(27-28)26-23(30)25-21-13-24-29(16-21)15-20-10-6-4-8-18(20)2/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,30)
InChIKeyDKEVJQOQBICABF-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.60
Rot. Bonds6

About 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19395033) has the molecular formula C23H24N6S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19395033
Molecular FormulaC23H24N6S
Molecular Weight416.55 g/mol
Exact Mass416.18
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cn1
InChIInChI=1S/C23H24N6S/c1-17-7-3-5-9-19(17)14-28-12-11-22(27-28)26-23(30)25-21-13-24-29(16-21)15-20-10-6-4-8-18(20)2/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,30)
InChIKeyDKEVJQOQBICABF-UHFFFAOYSA-N
XLogP4.60
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.60
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-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446013
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343480
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399331
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19395033) is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1cc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cn1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is DKEVJQOQBICABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6S/c1-17-7-3-5-9-19(17)14-28-12-11-22(27-28)26-23(30)25-21-13-24-29(16-21)15-20-10-6-4-8-18(20)2/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 416.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19395033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).