2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine

C11H18N2OS — CID 143657585

IUPAC2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine
SMILESCNC.O=C(CC1=CCCC=C1)NC=S
InChIInChI=1S/C9H11NOS.C2H7N/c11-9(10-7-12)6-8-4-2-1-3-5-8;1-3-2/h2,4-5,7H,1,3,6H2,(H,10,11,12);3H,1-2H3
InChIKeyIMOMGGOWRLZXCT-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.56
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine

2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine (PubChem CID 143657585) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine
PubChem CID143657585
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine
SMILESCNC.O=C(CC1=CCCC=C1)NC=S
InChIInChI=1S/C9H11NOS.C2H7N/c11-9(10-7-12)6-8-4-2-1-3-5-8;1-3-2/h2,4-5,7H,1,3,6H2,(H,10,11,12);3H,1-2H3
InChIKeyIMOMGGOWRLZXCT-UHFFFAOYSA-N
XLogP1.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine (CID 143657585) is 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine is CNC.O=C(CC1=CCCC=C1)NC=S.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine?
The InChIKey is IMOMGGOWRLZXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.C2H7N/c11-9(10-7-12)6-8-4-2-1-3-5-8;1-3-2/h2,4-5,7H,1,3,6H2,(H,10,11,12);3H,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine?
2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine has a molecular weight of 226.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine is sourced from PubChem (CID 143657585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).