4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide

C20H30N2O2S — CID 3223604

IUPAC4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
SMILESCc1ccc(C(=O)C2CCN(C(=S)NCCCOC(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-15(2)24-14-4-11-21-20(25)22-12-9-18(10-13-22)19(23)17-7-5-16(3)6-8-17/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyKZKFSRNKSCJZIR-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.58
Rot. Bonds7

About 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide

4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide (PubChem CID 3223604) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
PubChem CID3223604
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
SMILESCc1ccc(C(=O)C2CCN(C(=S)NCCCOC(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-15(2)24-14-4-11-21-20(25)22-12-9-18(10-13-22)19(23)17-7-5-16(3)6-8-17/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyKZKFSRNKSCJZIR-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide (CID 3223604) is 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide is Cc1ccc(C(=O)C2CCN(C(=S)NCCCOC(C)C)CC2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The InChIKey is KZKFSRNKSCJZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-15(2)24-14-4-11-21-20(25)22-12-9-18(10-13-22)19(23)17-7-5-16(3)6-8-17/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,25).
What are the key properties of 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide has a molecular weight of 362.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).