1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

C17H24N2O2S — CID 133179125

IUPAC1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C17H24N2O2S/c22-17(18-12-16-6-3-11-20-16)19-13-7-9-15(10-8-13)21-14-4-1-2-5-14/h7-10,14,16H,1-6,11-12H2,(H2,18,19,22)
InChIKeyCTBCYMURTGAKRZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133179125) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID133179125
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C17H24N2O2S/c22-17(18-12-16-6-3-11-20-16)19-13-7-9-15(10-8-13)21-14-4-1-2-5-14/h7-10,14,16H,1-6,11-12H2,(H2,18,19,22)
InChIKeyCTBCYMURTGAKRZ-UHFFFAOYSA-N
XLogP3.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.47
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-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4853256
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2105675
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 133179125) is 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CTBCYMURTGAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c22-17(18-12-16-6-3-11-20-16)19-13-7-9-15(10-8-13)21-14-4-1-2-5-14/h7-10,14,16H,1-6,11-12H2,(H2,18,19,22).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 320.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133179125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).