1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea

C22H26N2O3S — CID 100768743

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-2-25-18-8-5-16(6-9-18)22(11-3-4-12-22)24-21(28)23-17-7-10-19-20(15-17)27-14-13-26-19/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24,28)
InChIKeyFXKNHLLSKXDDAV-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.61
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea (PubChem CID 100768743) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
PubChem CID100768743
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-2-25-18-8-5-16(6-9-18)22(11-3-4-12-22)24-21(28)23-17-7-10-19-20(15-17)27-14-13-26-19/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24,28)
InChIKeyFXKNHLLSKXDDAV-UHFFFAOYSA-N
XLogP4.61
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.61
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-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762349
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
CID 100770396
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea (CID 100768743) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea is CCOc1ccc(C2(NC(=S)Nc3ccc4c(c3)OCCO4)CCCC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The InChIKey is FXKNHLLSKXDDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-2-25-18-8-5-16(6-9-18)22(11-3-4-12-22)24-21(28)23-17-7-10-19-20(15-17)27-14-13-26-19/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea has a molecular weight of 398.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100768743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).