1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

C13H28N3S+ — CID 7942560

IUPAC1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCCCNC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C13H27N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h10,16H,6-9H2,1-5H3,(H2,14,15,17)/p+1
InChIKeyBMFIMBDHBARWQR-UHFFFAOYSA-O
MW258.45 g/mol
LogP1.14
Rot. Bonds3

About 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (PubChem CID 7942560) has the molecular formula C13H28N3S+ and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
PubChem CID7942560
Molecular FormulaC13H28N3S+
Molecular Weight258.45 g/mol
Exact Mass258.20
IUPAC Name1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCCCNC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C13H27N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h10,16H,6-9H2,1-5H3,(H2,14,15,17)/p+1
InChIKeyBMFIMBDHBARWQR-UHFFFAOYSA-O
XLogP1.14
TPSA40.67 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-propylthiourea
CID 19650537
1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 9112302
1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 4196077
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
1-cyclopropyl-3-pentylthiourea
CID 19650722
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 7317468
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-(4,4-dimethylcyclohexyl)-3-ethylthiourea
CID 115647000

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (CID 7942560) is 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is CCCNC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is BMFIMBDHBARWQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N3S/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h10,16H,6-9H2,1-5H3,(H2,14,15,17)/p+1.
What are the key properties of 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 258.45 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 7942560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).