1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C16H33N3S — CID 3401312

IUPAC1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCCN1CCCCC1
InChIInChI=1S/C16H33N3S/c1-15(2,3)13-16(4,5)18-14(20)17-9-12-19-10-7-6-8-11-19/h6-13H2,1-5H3,(H2,17,18,20)
InChIKeyDZHODQUFUQXSJV-UHFFFAOYSA-N
MW299.53 g/mol
LogP3.15
Rot. Bonds5

About 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 3401312) has the molecular formula C16H33N3S and a molecular weight of 299.53 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID3401312
Molecular FormulaC16H33N3S
Molecular Weight299.53 g/mol
Exact Mass299.24
IUPAC Name1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCCN1CCCCC1
InChIInChI=1S/C16H33N3S/c1-15(2,3)13-16(4,5)18-14(20)17-9-12-19-10-7-6-8-11-19/h6-13H2,1-5H3,(H2,17,18,20)
InChIKeyDZHODQUFUQXSJV-UHFFFAOYSA-N
XLogP3.15
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-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-tert-butyl-3-(2-morpholin-4-ylethyl)thiourea
CID 43384725
1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045402
2-pyrrolidin-1-yl-N-(2,4,4-trimethylpentan-2-yl)acetamide;hydrochloride
CID 24845344
4-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)pentanoic acid
CID 62050392
2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide
CID 115389298
methyl 2-oxo-2-(2-piperidin-1-ylethylamino)acetate
CID 112616960
1-(1-phenylethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970670
2-methyl-N-(2-piperidin-1-ylethyl)pentanethioamide
CID 130369462
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
(2Z)-2-hydroxyimino-N-(2-piperidin-1-ylethyl)propanamide
CID 6401184
N-[2-(azocan-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 580958

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 3401312) is 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)NCCN1CCCCC1.
What is the InChIKey of 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is DZHODQUFUQXSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3S/c1-15(2,3)13-16(4,5)18-14(20)17-9-12-19-10-7-6-8-11-19/h6-13H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 299.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 3401312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).