1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

C22H27N3OS — CID 100771371

IUPAC1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc(OC2CCCC2)cc1)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C22H27N3OS/c27-21(25-22(13-3-4-14-22)17-6-5-15-23-16-17)24-18-9-11-20(12-10-18)26-19-7-1-2-8-19/h5-6,9-12,15-16,19H,1-4,7-8,13-14H2,(H2,24,25,27)
InChIKeyBFWBBQDSIFZRFB-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.16
Rot. Bonds5

About 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (PubChem CID 100771371) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
PubChem CID100771371
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc(OC2CCCC2)cc1)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C22H27N3OS/c27-21(25-22(13-3-4-14-22)17-6-5-15-23-16-17)24-18-9-11-20(12-10-18)26-19-7-1-2-8-19/h5-6,9-12,15-16,19H,1-4,7-8,13-14H2,(H2,24,25,27)
InChIKeyBFWBBQDSIFZRFB-UHFFFAOYSA-N
XLogP5.16
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.16
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-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100769368
1-(4-cyclopentyloxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100771378
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
3-cycloheptyloxypyridine
CID 112558615
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (CID 100771371) is 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea is S=C(Nc1ccc(OC2CCCC2)cc1)NC1(c2cccnc2)CCCC1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The InChIKey is BFWBBQDSIFZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c27-21(25-22(13-3-4-14-22)17-6-5-15-23-16-17)24-18-9-11-20(12-10-18)26-19-7-1-2-8-19/h5-6,9-12,15-16,19H,1-4,7-8,13-14H2,(H2,24,25,27).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea has a molecular weight of 381.55 g/mol, XLogP of 5.16, 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-(1-pyridin-3-ylcyclopentyl)thiourea is sourced from PubChem (CID 100771371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).