1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea

C21H33N3O2S — CID 4668148

IUPAC1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
SMILESCC(=O)N1CCC(N(CCCOC(C)C)C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H33N3O2S/c1-16(2)26-15-5-12-24(20-10-13-23(14-11-20)18(4)25)21(27)22-19-8-6-17(3)7-9-19/h6-9,16,20H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyJZAWBWKJTXWUQQ-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.82
Rot. Bonds7

About 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea

1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea (PubChem CID 4668148) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
PubChem CID4668148
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
SMILESCC(=O)N1CCC(N(CCCOC(C)C)C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H33N3O2S/c1-16(2)26-15-5-12-24(20-10-13-23(14-11-20)18(4)25)21(27)22-19-8-6-17(3)7-9-19/h6-9,16,20H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyJZAWBWKJTXWUQQ-UHFFFAOYSA-N
XLogP3.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea
CID 3477975
1-(1-acetylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)urea
CID 20968060
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
CID 4230778
1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4533939
ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
CID 46372350
1-[4-(3-propan-2-yloxypropylamino)piperidin-1-yl]ethanone
CID 25219591
5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 83283318
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 24761473

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea (CID 4668148) is 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea is CC(=O)N1CCC(N(CCCOC(C)C)C(=S)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is JZAWBWKJTXWUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-16(2)26-15-5-12-24(20-10-13-23(14-11-20)18(4)25)21(27)22-19-8-6-17(3)7-9-19/h6-9,16,20H,5,10-15H2,1-4H3,(H,22,27).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea?
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 391.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 4668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).