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

C20H26N6S — CID 19469197

IUPAC1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccn(Cc3ccccc3C)n2)c(C)n1
InChIInChI=1S/C20H26N6S/c1-5-25-13-18(16(4)23-25)15(3)21-20(27)22-19-10-11-26(24-19)12-17-9-7-6-8-14(17)2/h6-11,13,15H,5,12H2,1-4H3,(H2,21,22,24,27)
InChIKeyIEZBVGJVYQNGPS-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.81
Rot. Bonds6

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

1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19469197) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19469197
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccn(Cc3ccccc3C)n2)c(C)n1
InChIInChI=1S/C20H26N6S/c1-5-25-13-18(16(4)23-25)15(3)21-20(27)22-19-10-11-26(24-19)12-17-9-7-6-8-14(17)2/h6-11,13,15H,5,12H2,1-4H3,(H2,21,22,24,27)
InChIKeyIEZBVGJVYQNGPS-UHFFFAOYSA-N
XLogP3.81
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.81
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-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469256
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 17255242
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19414904
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19469197) is 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is CCn1cc(C(C)NC(=S)Nc2ccn(Cc3ccccc3C)n2)c(C)n1.
What is the InChIKey of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is IEZBVGJVYQNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-5-25-13-18(16(4)23-25)15(3)21-20(27)22-19-10-11-26(24-19)12-17-9-7-6-8-14(17)2/h6-11,13,15H,5,12H2,1-4H3,(H2,21,22,24,27).
What are the key properties of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 382.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19469197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).