1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea

C18H27N3OS — CID 3477975

IUPAC1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea
SMILESCC(=O)N1CCC(N(C(=S)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C18H27N3OS/c1-13(2)21(17-9-11-20(12-10-17)15(4)22)18(23)19-16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,23)
InChIKeyHKPKNFORKOLCDI-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.41
Rot. Bonds3

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

1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea (PubChem CID 3477975) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea
PubChem CID3477975
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea
SMILESCC(=O)N1CCC(N(C(=S)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C18H27N3OS/c1-13(2)21(17-9-11-20(12-10-17)15(4)22)18(23)19-16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,23)
InChIKeyHKPKNFORKOLCDI-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205
1-(1-acetylpiperidin-4-yl)-3-(2-chlorophenyl)-1-propan-2-ylurea
CID 22510576
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
1-(1-acetylpiperidin-4-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 42881192
2-(cyclopropylamino)-N-(4-methylphenyl)propanamide
CID 60638669
methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate
CID 22510688
1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea
CID 4230775
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
N-(4-methylphenyl)-4-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide
CID 91903591
N-(1-acetylpiperidin-4-yl)-2-(4-methyl-N-propan-2-ylanilino)acetamide
CID 51107106
(2R)-2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide
CID 8786711

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea (CID 3477975) is 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea is CC(=O)N1CCC(N(C(=S)Nc2ccc(C)cc2)C(C)C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea?
The InChIKey is HKPKNFORKOLCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13(2)21(17-9-11-20(12-10-17)15(4)22)18(23)19-16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,23).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea?
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea has a molecular weight of 333.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 3477975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).