1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea

C18H28ClN3OS — CID 133154550

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
SMILESCCC1CCCCN1CCCNC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H28ClN3OS/c1-3-15-7-4-5-11-22(15)12-6-10-20-18(24)21-14-8-9-17(23-2)16(19)13-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H2,20,21,24)
InChIKeyRWZGWUBTTZHENM-UHFFFAOYSA-N
MW369.96 g/mol
LogP4.29
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea (PubChem CID 133154550) has the molecular formula C18H28ClN3OS and a molecular weight of 369.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
PubChem CID133154550
Molecular FormulaC18H28ClN3OS
Molecular Weight369.96 g/mol
Exact Mass369.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
SMILESCCC1CCCCN1CCCNC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H28ClN3OS/c1-3-15-7-4-5-11-22(15)12-6-10-20-18(24)21-14-8-9-17(23-2)16(19)13-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H2,20,21,24)
InChIKeyRWZGWUBTTZHENM-UHFFFAOYSA-N
XLogP4.29
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 54.29
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-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 3593529
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea (CID 133154550) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea is CCC1CCCCN1CCCNC(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea?
The InChIKey is RWZGWUBTTZHENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS/c1-3-15-7-4-5-11-22(15)12-6-10-20-18(24)21-14-8-9-17(23-2)16(19)13-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea has a molecular weight of 369.96 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 133154550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).