1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C21H31ClN4O2S — CID 4062174

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C21H31ClN4O2S/c1-16-19(22)4-3-5-20(16)23-21(29)26(11-10-24-12-14-28-15-13-24)18-6-8-25(9-7-18)17(2)27/h3-5,18H,6-15H2,1-2H3,(H,23,29)
InChIKeyMKGKYALHQNGLCL-UHFFFAOYSA-N
MW439.03 g/mol
LogP2.99
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 4062174) has the molecular formula C21H31ClN4O2S and a molecular weight of 439.03 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID4062174
Molecular FormulaC21H31ClN4O2S
Molecular Weight439.03 g/mol
Exact Mass438.19
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C21H31ClN4O2S/c1-16-19(22)4-3-5-20(16)23-21(29)26(11-10-24-12-14-28-15-13-24)18-6-8-25(9-7-18)17(2)27/h3-5,18H,6-15H2,1-2H3,(H,23,29)
InChIKeyMKGKYALHQNGLCL-UHFFFAOYSA-N
XLogP2.99
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
CID 12005254
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618
(3S)-N-(1-acetylpiperidin-4-yl)-1-tert-butyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 92612252
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
N-(3-chloro-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 24832612
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
N-(1-acetylpiperidin-4-yl)-2-(3-chloro-2-methylanilino)acetamide
CID 86910543
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820069
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 4062174) is 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is MKGKYALHQNGLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O2S/c1-16-19(22)4-3-5-20(16)23-21(29)26(11-10-24-12-14-28-15-13-24)18-6-8-25(9-7-18)17(2)27/h3-5,18H,6-15H2,1-2H3,(H,23,29).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 439.03 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 4062174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).