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

C20H22N8S — CID 19445863

IUPAC1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1cc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cn1
InChIInChI=1S/C20H22N8S/c1-2-26-12-17(8-21-26)13-28-15-19(10-23-28)25-20(29)24-18-9-22-27(14-18)11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H2,24,25,29)
InChIKeySBAKFNKPLNAWEH-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.20
Rot. Bonds7

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

1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445863) has the molecular formula C20H22N8S and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445863
Molecular FormulaC20H22N8S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1cc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cn1
InChIInChI=1S/C20H22N8S/c1-2-26-12-17(8-21-26)13-28-15-19(10-23-28)25-20(29)24-18-9-22-27(14-18)11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H2,24,25,29)
InChIKeySBAKFNKPLNAWEH-UHFFFAOYSA-N
XLogP3.20
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445833
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 17298835
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19445813
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
2-chloro-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340031
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445863) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCn1cc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cn1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is SBAKFNKPLNAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8S/c1-2-26-12-17(8-21-26)13-28-15-19(10-23-28)25-20(29)24-18-9-22-27(14-18)11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H2,24,25,29).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 406.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).