1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea

C21H24N4OS — CID 19344791

IUPAC1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
SMILESCCc1ccc(OCn2cc(NC(=S)Nc3cccc(C)c3C)cn2)cc1
InChIInChI=1S/C21H24N4OS/c1-4-17-8-10-19(11-9-17)26-14-25-13-18(12-22-25)23-21(27)24-20-7-5-6-15(2)16(20)3/h5-13H,4,14H2,1-3H3,(H2,23,24,27)
InChIKeyZXSNHXARQCBPJG-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.91
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea

1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344791) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
PubChem CID19344791
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
SMILESCCc1ccc(OCn2cc(NC(=S)Nc3cccc(C)c3C)cn2)cc1
InChIInChI=1S/C21H24N4OS/c1-4-17-8-10-19(11-9-17)26-14-25-13-18(12-22-25)23-21(27)24-20-7-5-6-15(2)16(20)3/h5-13H,4,14H2,1-3H3,(H2,23,24,27)
InChIKeyZXSNHXARQCBPJG-UHFFFAOYSA-N
XLogP4.91
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19344200
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,4-dimethylbenzamide
CID 19406519
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19406517
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406430
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474128
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
2-ethyl-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19475482
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281724

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea (CID 19344791) is 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea is CCc1ccc(OCn2cc(NC(=S)Nc3cccc(C)c3C)cn2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?
The InChIKey is ZXSNHXARQCBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-4-17-8-10-19(11-9-17)26-14-25-13-18(12-22-25)23-21(27)24-20-7-5-6-15(2)16(20)3/h5-13H,4,14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?
1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea has a molecular weight of 380.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).