methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate

C25H34N2OS — CID 22160915

IUPACmethyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C1CCCC1
InChIInChI=1S/C25H34N2OS/c1-17(2)22-15-21(28-20-13-7-6-8-14-20)16-23(19-11-9-10-12-19)24(22)27-25(29-5)26-18(3)4/h6-8,13-19H,9-12H2,1-5H3,(H,26,27)
InChIKeyFCTUBNJHHDGCNK-UHFFFAOYSA-N
MW410.63 g/mol
LogP7.80
Rot. Bonds6

About methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate

methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate (PubChem CID 22160915) has the molecular formula C25H34N2OS and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate
PubChem CID22160915
Molecular FormulaC25H34N2OS
Molecular Weight410.63 g/mol
Exact Mass410.24
IUPAC Namemethyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C1CCCC1
InChIInChI=1S/C25H34N2OS/c1-17(2)22-15-21(28-20-13-7-6-8-14-20)16-23(19-11-9-10-12-19)24(22)27-25(29-5)26-18(3)4/h6-8,13-19H,9-12H2,1-5H3,(H,26,27)
InChIKeyFCTUBNJHHDGCNK-UHFFFAOYSA-N
XLogP7.80
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate (CID 22160915) is methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate is CS/C(=N\C(C)C)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C1CCCC1.
What is the InChIKey of methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate?
The InChIKey is FCTUBNJHHDGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2OS/c1-17(2)22-15-21(28-20-13-7-6-8-14-20)16-23(19-11-9-10-12-19)24(22)27-25(29-5)26-18(3)4/h6-8,13-19H,9-12H2,1-5H3,(H,26,27).
What are the key properties of methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate?
methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate has a molecular weight of 410.63 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 22160915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).