1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

C22H35N3OS — CID 100737565

IUPAC1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)C1
InChIInChI=1S/C22H35N3OS/c1-17-14-18(2)16-25(15-17)13-5-12-23-22(27)24-19-8-10-21(11-9-19)26-20-6-3-4-7-20/h8-11,17-18,20H,3-7,12-16H2,1-2H3,(H2,23,24,27)/t17-,18+
InChIKeyLGPKSFCGFDXLKT-HDICACEKSA-N
MW389.61 g/mol
LogP4.66
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (PubChem CID 100737565) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
PubChem CID100737565
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)C1
InChIInChI=1S/C22H35N3OS/c1-17-14-18(2)16-25(15-17)13-5-12-23-22(27)24-19-8-10-21(11-9-19)26-20-6-3-4-7-20/h8-11,17-18,20H,3-7,12-16H2,1-2H3,(H2,23,24,27)/t17-,18+
InChIKeyLGPKSFCGFDXLKT-HDICACEKSA-N
XLogP4.66
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 94003652
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
CID 12005199
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (CID 100737565) is 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is C[C@@H]1C[C@H](C)CN(CCCNC(=S)Nc2ccc(OC3CCCC3)cc2)C1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The InChIKey is LGPKSFCGFDXLKT-HDICACEKSA-N. The full InChI is InChI=1S/C22H35N3OS/c1-17-14-18(2)16-25(15-17)13-5-12-23-22(27)24-19-8-10-21(11-9-19)26-20-6-3-4-7-20/h8-11,17-18,20H,3-7,12-16H2,1-2H3,(H2,23,24,27)/t17-,18+.
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea has a molecular weight of 389.61 g/mol, XLogP of 4.66, 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-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100737565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).