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

C22H26N4S — CID 19677241

IUPAC1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C22H26N4S/c1-4-16(2)18-9-11-20(12-10-18)23-22(27)24-21-13-14-26(25-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H2,23,24,25,27)
InChIKeyCZGWTLMPCADPPU-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.56
Rot. Bonds6

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

1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19677241) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19677241
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C22H26N4S/c1-4-16(2)18-9-11-20(12-10-18)23-22(27)24-21-13-14-26(25-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H2,23,24,25,27)
InChIKeyCZGWTLMPCADPPU-UHFFFAOYSA-N
XLogP5.56
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22202090
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
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-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19677241) is 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is CCC(C)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is CZGWTLMPCADPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-4-16(2)18-9-11-20(12-10-18)23-22(27)24-21-13-14-26(25-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 378.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19677241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).