1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea

C20H33N3OS — CID 100686796

IUPAC1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H33N3OS/c1-4-18-8-5-6-14-23(18)15-7-13-21-20(25)22-17-9-11-19(12-10-17)24-16(2)3/h9-12,16,18H,4-8,13-15H2,1-3H3,(H2,21,22,25)/t18-/m1/s1
InChIKeyBLRHSACWFSVAON-GOSISDBHSA-N
MW363.57 g/mol
LogP4.41
Rot. Bonds8

About 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100686796) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100686796
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H33N3OS/c1-4-18-8-5-6-14-23(18)15-7-13-21-20(25)22-17-9-11-19(12-10-17)24-16(2)3/h9-12,16,18H,4-8,13-15H2,1-3H3,(H2,21,22,25)/t18-/m1/s1
InChIKeyBLRHSACWFSVAON-GOSISDBHSA-N
XLogP4.41
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.41
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-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
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-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 100686060
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-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100686796) is 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea is CC[C@@H]1CCCCN1CCCNC(=S)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is BLRHSACWFSVAON-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-4-18-8-5-6-14-23(18)15-7-13-21-20(25)22-17-9-11-19(12-10-17)24-16(2)3/h9-12,16,18H,4-8,13-15H2,1-3H3,(H2,21,22,25)/t18-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 363.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100686796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).