1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C22H28N2O2S — CID 100636414

IUPAC1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)25-20-11-7-17(8-12-20)15-23-22(27)24-18-9-13-21(14-10-18)26-19-5-3-4-6-19/h7-14,16,19H,3-6,15H2,1-2H3,(H2,23,24,27)
InChIKeyHYFMMOCLTSMMHL-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.28
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 100636414) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID100636414
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)25-20-11-7-17(8-12-20)15-23-22(27)24-18-9-13-21(14-10-18)26-19-5-3-4-6-19/h7-14,16,19H,3-6,15H2,1-2H3,(H2,23,24,27)
InChIKeyHYFMMOCLTSMMHL-UHFFFAOYSA-N
XLogP5.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 125048125
1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 94003652
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-(4-cyclopentyloxyphenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 100763441
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
N-cyclopentyloxy-1-(4-propan-2-yloxyphenyl)methanamine
CID 83228810
N-[(4-propan-2-yloxyphenyl)methyl]cyclopentanamine
CID 43434812

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 100636414) is 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CC(C)Oc1ccc(CNC(=S)Nc2ccc(OC3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is HYFMMOCLTSMMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16(2)25-20-11-7-17(8-12-20)15-23-22(27)24-18-9-13-21(14-10-18)26-19-5-3-4-6-19/h7-14,16,19H,3-6,15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 100636414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).