1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea

C15H23N3O2S — CID 100701010

IUPAC1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCOC2CCCC2)cn1
InChIInChI=1S/C15H23N3O2S/c1-19-14-8-7-12(11-17-14)18-15(21)16-9-4-10-20-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,18,21)
InChIKeyWMMCAZFXJUJHBQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.73
Rot. Bonds7

About 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea

1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 100701010) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
PubChem CID100701010
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCOC2CCCC2)cn1
InChIInChI=1S/C15H23N3O2S/c1-19-14-8-7-12(11-17-14)18-15(21)16-9-4-10-20-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,18,21)
InChIKeyWMMCAZFXJUJHBQ-UHFFFAOYSA-N
XLogP2.73
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
1-(6-methoxy-3-pyridinyl)-3-propylthiourea
CID 42992989
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
2-cyclopentyloxy-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936757
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100697250
1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea (CID 100701010) is 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc(NC(=S)NCCCOC2CCCC2)cn1.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea?
The InChIKey is WMMCAZFXJUJHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-19-14-8-7-12(11-17-14)18-15(21)16-9-4-10-20-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,18,21).
What are the key properties of 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea?
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 309.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 100701010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).