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

C11H17NS — CID 142134850

IUPACN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
SMILESCC.S=CNCC1C=CC=CC=C1
InChIInChI=1S/C9H11NS.C2H6/c11-8-10-7-9-5-3-1-2-4-6-9;1-2/h1-6,8-9H,7H2,(H,10,11);1-2H3
InChIKeyRHSANQZWMPYJPY-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.86
Rot. Bonds3

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

N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane (PubChem CID 142134850) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane.

Molecular Properties

Compound NameN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
PubChem CID142134850
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
SMILESCC.S=CNCC1C=CC=CC=C1
InChIInChI=1S/C9H11NS.C2H6/c11-8-10-7-9-5-3-1-2-4-6-9;1-2/h1-6,8-9H,7H2,(H,10,11);1-2H3
InChIKeyRHSANQZWMPYJPY-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylhepta-3,5-dien-2-yl)methanethioamide
CID 90953180
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide
CID 142134851
N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 143198283
N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
CID 143260131
(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide
CID 145170272
ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
CID 153344118
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]propanethioamide
CID 153344163
(3Z,5Z)-N,7-dimethylocta-3,5-dienethioamide
CID 169920898
N-[(Z,3E)-3-propylidenehept-4-en-2-yl]methanethioamide
CID 142153733
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
CID 142516720
N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
CID 153344119

Frequently Asked Questions

What is the IUPAC name of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane?
The IUPAC name of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane (CID 142134850) is N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane.
What is the SMILES notation for N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane?
The canonical SMILES for N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane is CC.S=CNCC1C=CC=CC=C1.
What is the InChIKey of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane?
The InChIKey is RHSANQZWMPYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.C2H6/c11-8-10-7-9-5-3-1-2-4-6-9;1-2/h1-6,8-9H,7H2,(H,10,11);1-2H3.
What are the key properties of N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane?
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane has a molecular weight of 195.33 g/mol, XLogP of 2.86, 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;ethane is sourced from PubChem (CID 142134850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).