N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide

C9H11NS — CID 142134851

IUPACN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide
SMILESS=CNCC1C=CC=CC=C1
InChIInChI=1S/C9H11NS/c11-8-10-7-9-5-3-1-2-4-6-9/h1-6,8-9H,7H2,(H,10,11)
InChIKeyHNJLODQEMHJUBL-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.83
Rot. Bonds3

About N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide

N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide (PubChem CID 142134851) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide.

Molecular Properties

Compound NameN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide
PubChem CID142134851
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC NameN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide
SMILESS=CNCC1C=CC=CC=C1
InChIInChI=1S/C9H11NS/c11-8-10-7-9-5-3-1-2-4-6-9/h1-6,8-9H,7H2,(H,10,11)
InChIKeyHNJLODQEMHJUBL-UHFFFAOYSA-N
XLogP1.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.83
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-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide?
The IUPAC name of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide (CID 142134851) is N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide.
What is the SMILES notation for N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide?
The canonical SMILES for N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide is S=CNCC1C=CC=CC=C1.
What is the InChIKey of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide?
The InChIKey is HNJLODQEMHJUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-8-10-7-9-5-3-1-2-4-6-9/h1-6,8-9H,7H2,(H,10,11).
What are the key properties of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide?
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide has a molecular weight of 165.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide is sourced from PubChem (CID 142134851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).