1-butyl-3-(6-oxopiperidin-3-yl)thiourea

C10H19N3OS — CID 116508630

IUPAC1-butyl-3-(6-oxopiperidin-3-yl)thiourea
SMILESCCCCNC(=S)NC1CCC(=O)NC1
InChIInChI=1S/C10H19N3OS/c1-2-3-6-11-10(15)13-8-4-5-9(14)12-7-8/h8H,2-7H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyJPPPRVBIQNBEHG-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.53
Rot. Bonds4

About 1-butyl-3-(6-oxopiperidin-3-yl)thiourea

1-butyl-3-(6-oxopiperidin-3-yl)thiourea (PubChem CID 116508630) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-butyl-3-(6-oxopiperidin-3-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(6-oxopiperidin-3-yl)thiourea
PubChem CID116508630
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name1-butyl-3-(6-oxopiperidin-3-yl)thiourea
SMILESCCCCNC(=S)NC1CCC(=O)NC1
InChIInChI=1S/C10H19N3OS/c1-2-3-6-11-10(15)13-8-4-5-9(14)12-7-8/h8H,2-7H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyJPPPRVBIQNBEHG-UHFFFAOYSA-N
XLogP0.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(6-oxopiperidin-3-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186223
5-(pentylamino)piperidin-2-one
CID 63662049
1-(2-methoxyethyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186241
1-cyclopropyl-3-pentylthiourea
CID 19650722
2-amino-N-(6-oxopiperidin-3-yl)pentanamide
CID 63661228
2-methyl-5-[(6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686679
5-(2-hydroxyethylamino)piperidin-2-one
CID 63661221
(6-oxopiperidin-3-yl)carbamic acid
CID 77299994
(5S)-5-(ethylamino)piperidin-2-one
CID 89165627
1-ethyl-1-methyl-3-(6-oxopiperidin-3-yl)urea
CID 78917410
2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide
CID 113270650
1-cyclopentyl-3-heptylthiourea
CID 19650876

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(6-oxopiperidin-3-yl)thiourea?
The IUPAC name of 1-butyl-3-(6-oxopiperidin-3-yl)thiourea (CID 116508630) is 1-butyl-3-(6-oxopiperidin-3-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(6-oxopiperidin-3-yl)thiourea?
The canonical SMILES for 1-butyl-3-(6-oxopiperidin-3-yl)thiourea is CCCCNC(=S)NC1CCC(=O)NC1.
What is the InChIKey of 1-butyl-3-(6-oxopiperidin-3-yl)thiourea?
The InChIKey is JPPPRVBIQNBEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-2-3-6-11-10(15)13-8-4-5-9(14)12-7-8/h8H,2-7H2,1H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-butyl-3-(6-oxopiperidin-3-yl)thiourea?
1-butyl-3-(6-oxopiperidin-3-yl)thiourea has a molecular weight of 229.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(6-oxopiperidin-3-yl)thiourea is sourced from PubChem (CID 116508630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).