[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea

C9H19N4S+ — CID 7065574

IUPAC[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea
SMILESC[C@@H]1CC(=NNC(N)=S)[C@@H](C)C[NH+]1C
InChIInChI=1S/C9H18N4S/c1-6-5-13(3)7(2)4-8(6)11-12-9(10)14/h6-7H,4-5H2,1-3H3,(H3,10,12,14)/p+1/t6-,7+/m0/s1
InChIKeyYAOJGOYGZHFMHH-NKWVEPMBSA-O
MW215.35 g/mol
LogP-0.88
Rot. Bonds1

About [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea

[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea (PubChem CID 7065574) has the molecular formula C9H19N4S+ and a molecular weight of 215.35 g/mol. Its IUPAC name is [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea
PubChem CID7065574
Molecular FormulaC9H19N4S+
Molecular Weight215.35 g/mol
Exact Mass215.13
IUPAC Name[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea
SMILESC[C@@H]1CC(=NNC(N)=S)[C@@H](C)C[NH+]1C
InChIInChI=1S/C9H18N4S/c1-6-5-13(3)7(2)4-8(6)11-12-9(10)14/h6-7H,4-5H2,1-3H3,(H3,10,12,14)/p+1/t6-,7+/m0/s1
InChIKeyYAOJGOYGZHFMHH-NKWVEPMBSA-O
XLogP-0.88
TPSA54.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea?
The IUPAC name of [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea (CID 7065574) is [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea.
What is the SMILES notation for [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea?
The canonical SMILES for [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea is C[C@@H]1CC(=NNC(N)=S)[C@@H](C)C[NH+]1C.
What is the InChIKey of [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea?
The InChIKey is YAOJGOYGZHFMHH-NKWVEPMBSA-O. The full InChI is InChI=1S/C9H18N4S/c1-6-5-13(3)7(2)4-8(6)11-12-9(10)14/h6-7H,4-5H2,1-3H3,(H3,10,12,14)/p+1/t6-,7+/m0/s1.
What are the key properties of [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea?
[[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea has a molecular weight of 215.35 g/mol, XLogP of -0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]thiourea is sourced from PubChem (CID 7065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).