1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

C14H30N3OS+ — CID 9112302

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCOC[C@H](C)NC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C14H29N3OS/c1-10(9-18-6)15-12(19)16-11-7-13(2,3)17-14(4,5)8-11/h10-11,17H,7-9H2,1-6H3,(H2,15,16,19)/p+1/t10-/m0/s1
InChIKeyYOEXRPLVYGZEQQ-JTQLQIEISA-O
MW288.48 g/mol
LogP0.77
Rot. Bonds4

About 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (PubChem CID 9112302) has the molecular formula C14H30N3OS+ and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
PubChem CID9112302
Molecular FormulaC14H30N3OS+
Molecular Weight288.48 g/mol
Exact Mass288.21
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCOC[C@H](C)NC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C14H29N3OS/c1-10(9-18-6)15-12(19)16-11-7-13(2,3)17-14(4,5)8-11/h10-11,17H,7-9H2,1-6H3,(H2,15,16,19)/p+1/t10-/m0/s1
InChIKeyYOEXRPLVYGZEQQ-JTQLQIEISA-O
XLogP0.77
TPSA49.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea
CID 115599640
1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
CID 114095795
1-propyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 7942560
1-(1-ethylpiperidin-3-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 115590162
1-cyclopentyl-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 116509022
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 115571054
1-(1-methoxypropan-2-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 46800324
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113218356
1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 4196077
1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
CID 115625074
1-(1-methoxypropan-2-yl)-3-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635665
1-cyclopropyl-3-[1-(dimethylamino)propan-2-yl]thiourea
CID 116509742

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (CID 9112302) is 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is COC[C@H](C)NC(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is YOEXRPLVYGZEQQ-JTQLQIEISA-O. The full InChI is InChI=1S/C14H29N3OS/c1-10(9-18-6)15-12(19)16-11-7-13(2,3)17-14(4,5)8-11/h10-11,17H,7-9H2,1-6H3,(H2,15,16,19)/p+1/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 288.48 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 9112302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).