1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea

C20H31N3OS — CID 100686869

IUPAC1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCN2CCCC[C@@H]2CC)c1
InChIInChI=1S/C20H31N3OS/c1-3-15-24-19-11-7-9-17(16-19)22-20(25)21-12-8-14-23-13-6-5-10-18(23)4-2/h3,7,9,11,16,18H,1,4-6,8,10,12-15H2,2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyRLSGIBUQZIHJST-SFHVURJKSA-N
MW361.56 g/mol
LogP4.19
Rot. Bonds9

About 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100686869) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100686869
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCN2CCCC[C@@H]2CC)c1
InChIInChI=1S/C20H31N3OS/c1-3-15-24-19-11-7-9-17(16-19)22-20(25)21-12-8-14-23-13-6-5-10-18(23)4-2/h3,7,9,11,16,18H,1,4-6,8,10,12-15H2,2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyRLSGIBUQZIHJST-SFHVURJKSA-N
XLogP4.19
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133216915
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100686869) is 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCCN2CCCC[C@@H]2CC)c1.
What is the InChIKey of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is RLSGIBUQZIHJST-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-3-15-24-19-11-7-9-17(16-19)22-20(25)21-12-8-14-23-13-6-5-10-18(23)4-2/h3,7,9,11,16,18H,1,4-6,8,10,12-15H2,2H3,(H2,21,22,25)/t18-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 361.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100686869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).