[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea

C9H18N4S — CID 5365421

IUPAC[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea
SMILESCC1CN(C)C(C)C/C1=N\NC(N)=S
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)/b11-8+
InChIKeyYAOJGOYGZHFMHH-DHZHZOJOSA-N
MW214.34 g/mol
LogP0.54
Rot. Bonds1

About [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea

[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea (PubChem CID 5365421) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea
PubChem CID5365421
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea
SMILESCC1CN(C)C(C)C/C1=N\NC(N)=S
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)/b11-8+
InChIKeyYAOJGOYGZHFMHH-DHZHZOJOSA-N
XLogP0.54
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea (CID 5365421) is [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea is CC1CN(C)C(C)C/C1=N\NC(N)=S.
What is the InChIKey of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea?
The InChIKey is YAOJGOYGZHFMHH-DHZHZOJOSA-N. 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)/b11-8+.
What are the key properties of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea?
[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea has a molecular weight of 214.34 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino]thiourea is sourced from PubChem (CID 5365421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).