ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide

C13H21NS — CID 143466648

IUPACethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide
SMILESCC.S=CNC1CCCC2=CCCC=C21
InChIInChI=1S/C11H15NS.C2H6/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h4,6,8,11H,1-3,5,7H2,(H,12,13);1-2H3
InChIKeyCVCIIQHMPFQFQW-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.76
Rot. Bonds2

About ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide

ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide (PubChem CID 143466648) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide.

Molecular Properties

Compound Nameethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide
PubChem CID143466648
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Nameethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide
SMILESCC.S=CNC1CCCC2=CCCC=C21
InChIInChI=1S/C11H15NS.C2H6/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h4,6,8,11H,1-3,5,7H2,(H,12,13);1-2H3
InChIKeyCVCIIQHMPFQFQW-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.76
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 ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide?
The IUPAC name of ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide (CID 143466648) is ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide.
What is the SMILES notation for ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide?
The canonical SMILES for ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide is CC.S=CNC1CCCC2=CCCC=C21.
What is the InChIKey of ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide?
The InChIKey is CVCIIQHMPFQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.C2H6/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h4,6,8,11H,1-3,5,7H2,(H,12,13);1-2H3.
What are the key properties of ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide?
ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide has a molecular weight of 223.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1,2,3,4,6,7-hexahydronaphthalen-1-yl)methanethioamide is sourced from PubChem (CID 143466648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).