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

C22H22N6S — CID 19395055

IUPAC1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C22H22N6S/c1-17-7-5-6-10-19(17)15-27-12-11-21(26-27)25-22(29)24-20-13-23-28(16-20)14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H2,24,25,26,29)
InChIKeyQLWMUEYCJYYSAW-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.29
Rot. Bonds6

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

1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395055) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19395055
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C22H22N6S/c1-17-7-5-6-10-19(17)15-27-12-11-21(26-27)25-22(29)24-20-13-23-28(16-20)14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H2,24,25,26,29)
InChIKeyQLWMUEYCJYYSAW-UHFFFAOYSA-N
XLogP4.29
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.29
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-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
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-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446013
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
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-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19395055) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1ccccc1Cn1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)n1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is QLWMUEYCJYYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-17-7-5-6-10-19(17)15-27-12-11-21(26-27)25-22(29)24-20-13-23-28(16-20)14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 402.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).