N-methylcyclohepta-1,4,6-triene-1-carbothioamide

C9H11NS — CID 142205226

IUPACN-methylcyclohepta-1,4,6-triene-1-carbothioamide
SMILESCNC(=S)C1=CCC=CC=C1
InChIInChI=1S/C9H11NS/c1-10-9(11)8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3,(H,10,11)
InChIKeyMVLLDQLPJFXUEX-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.98
Rot. Bonds1

About N-methylcyclohepta-1,4,6-triene-1-carbothioamide

N-methylcyclohepta-1,4,6-triene-1-carbothioamide (PubChem CID 142205226) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is N-methylcyclohepta-1,4,6-triene-1-carbothioamide.

Molecular Properties

Compound NameN-methylcyclohepta-1,4,6-triene-1-carbothioamide
PubChem CID142205226
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC NameN-methylcyclohepta-1,4,6-triene-1-carbothioamide
SMILESCNC(=S)C1=CCC=CC=C1
InChIInChI=1S/C9H11NS/c1-10-9(11)8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3,(H,10,11)
InChIKeyMVLLDQLPJFXUEX-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylcyclohepta-1,4,6-triene-1-carbothioamide?
The IUPAC name of N-methylcyclohepta-1,4,6-triene-1-carbothioamide (CID 142205226) is N-methylcyclohepta-1,4,6-triene-1-carbothioamide.
What is the SMILES notation for N-methylcyclohepta-1,4,6-triene-1-carbothioamide?
The canonical SMILES for N-methylcyclohepta-1,4,6-triene-1-carbothioamide is CNC(=S)C1=CCC=CC=C1.
What is the InChIKey of N-methylcyclohepta-1,4,6-triene-1-carbothioamide?
The InChIKey is MVLLDQLPJFXUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-10-9(11)8-6-4-2-3-5-7-8/h2-4,6-7H,5H2,1H3,(H,10,11).
What are the key properties of N-methylcyclohepta-1,4,6-triene-1-carbothioamide?
N-methylcyclohepta-1,4,6-triene-1-carbothioamide has a molecular weight of 165.26 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylcyclohepta-1,4,6-triene-1-carbothioamide is sourced from PubChem (CID 142205226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).