(1-methylpiperidin-4-yl) carbamimidothioate

C7H15N3S — CID 164875555

IUPAC(1-methylpiperidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(C)CC1
InChIInChI=1S/C7H15N3S/c1-10-4-2-6(3-5-10)11-7(8)9/h6H,2-5H2,1H3,(H3,8,9)
InChIKeyVCAXYWIRUDAVOT-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.71
Rot. Bonds1

About (1-methylpiperidin-4-yl) carbamimidothioate

(1-methylpiperidin-4-yl) carbamimidothioate (PubChem CID 164875555) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) carbamimidothioate
PubChem CID164875555
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name(1-methylpiperidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(C)CC1
InChIInChI=1S/C7H15N3S/c1-10-4-2-6(3-5-10)11-7(8)9/h6H,2-5H2,1H3,(H3,8,9)
InChIKeyVCAXYWIRUDAVOT-UHFFFAOYSA-N
XLogP0.71
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl carbamimidothioate
CID 82935855
cyclohexyl carbamimidothioate;hydrobromide
CID 13257205
cyclohexyl carbamimidothioate;oxalonitrile
CID 162013325
1-methyl-1-(1-methylpiperidin-4-yl)guanidine
CID 43189380
S-(1-methylpiperidin-4-yl) propanethioate
CID 71661000
2-methyl-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propanimidamide
CID 63236319
3-methylsulfanylpyrrolidine-1-carboximidamide
CID 130993566
[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
CID 70399229
(2-methoxycyclopentyl) carbamimidothioate
CID 130587171
1-methylpiperidine-3-carboximidamide
CID 42614742
carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate
CID 123270821
2-imino-3-(1-methylpiperidin-4-yl)iminopropan-1-amine
CID 123703373

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) carbamimidothioate?
The IUPAC name of (1-methylpiperidin-4-yl) carbamimidothioate (CID 164875555) is (1-methylpiperidin-4-yl) carbamimidothioate.
What is the SMILES notation for (1-methylpiperidin-4-yl) carbamimidothioate?
The canonical SMILES for (1-methylpiperidin-4-yl) carbamimidothioate is [H]/N=C(\N)SC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) carbamimidothioate?
The InChIKey is VCAXYWIRUDAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-10-4-2-6(3-5-10)11-7(8)9/h6H,2-5H2,1H3,(H3,8,9).
What are the key properties of (1-methylpiperidin-4-yl) carbamimidothioate?
(1-methylpiperidin-4-yl) carbamimidothioate has a molecular weight of 173.28 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) carbamimidothioate is sourced from PubChem (CID 164875555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).