1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

C23H26N6S — CID 6905030

IUPAC1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1
InChIInChI=1S/C23H26N6S/c1-17-10-12-19(13-11-17)25-23(30)26-24-16-21-18(2)27-29(20-8-4-3-5-9-20)22(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H2,25,26,30)/b24-16+
InChIKeyUOZCTSROCDXSMF-LFVJCYFKSA-N
MW418.57 g/mol
LogP4.41
Rot. Bonds5

About 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6905030) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6905030
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1
InChIInChI=1S/C23H26N6S/c1-17-10-12-19(13-11-17)25-23(30)26-24-16-21-18(2)27-29(20-8-4-3-5-9-20)22(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H2,25,26,30)/b24-16+
InChIKeyUOZCTSROCDXSMF-LFVJCYFKSA-N
XLogP4.41
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (CID 6905030) is 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is Cc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is UOZCTSROCDXSMF-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H26N6S/c1-17-10-12-19(13-11-17)25-23(30)26-24-16-21-18(2)27-29(20-8-4-3-5-9-20)22(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H2,25,26,30)/b24-16+.
What are the key properties of 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 418.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6905030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).