1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea

C26H31N5O2S — CID 2437296

IUPAC1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCCOc1ccc(Oc2c(C=NNC(=S)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H31N5O2S/c1-3-32-22-14-16-23(17-15-22)33-25-24(19(2)30-31(25)21-12-8-5-9-13-21)18-27-29-26(34)28-20-10-6-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3,(H2,28,29,34)
InChIKeyXYPDRJIUTZXXPJ-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.50
Rot. Bonds8

About 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea

1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 2437296) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID2437296
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCCOc1ccc(Oc2c(C=NNC(=S)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H31N5O2S/c1-3-32-22-14-16-23(17-15-22)33-25-24(19(2)30-31(25)21-12-8-5-9-13-21)18-27-29-26(34)28-20-10-6-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3,(H2,28,29,34)
InChIKeyXYPDRJIUTZXXPJ-UHFFFAOYSA-N
XLogP5.50
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42993077
1-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 7934595
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3881259
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
N-[(E)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 6893267
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
(1S,4R)-N-[(Z)-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-amine
CID 6598931
1-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2368370
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 2437296) is 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea is CCOc1ccc(Oc2c(C=NNC(=S)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is XYPDRJIUTZXXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-3-32-22-14-16-23(17-15-22)33-25-24(19(2)30-31(25)21-12-8-5-9-13-21)18-27-29-26(34)28-20-10-6-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 477.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 2437296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).