2,6-dimethylheptanethioamide

C9H19NS — CID 54021693

IUPAC2,6-dimethylheptanethioamide
SMILESCC(C)CCCC(C)C(N)=S
InChIInChI=1S/C9H19NS/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11)
InChIKeyKZIYVLXEJURLGN-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.73
Rot. Bonds5

About 2,6-dimethylheptanethioamide

2,6-dimethylheptanethioamide (PubChem CID 54021693) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2,6-dimethylheptanethioamide.

Molecular Properties

Compound Name2,6-dimethylheptanethioamide
PubChem CID54021693
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2,6-dimethylheptanethioamide
SMILESCC(C)CCCC(C)C(N)=S
InChIInChI=1S/C9H19NS/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11)
InChIKeyKZIYVLXEJURLGN-UHFFFAOYSA-N
XLogP2.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.73
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

2-methylicosanethioamide
CID 23451986
(4R)-2,2,4,8-tetramethylnonane-3-thione
CID 153306665
O-(4-methylpentyl) carbamothioate
CID 87854691
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
2,3,7-trimethyloct-1-ene
CID 123245102
3-amino-2-methyl-N-(4-methylpentyl)-3-sulfanylidenepropanamide
CID 63004736
2-[bis(3-methylbutyl)amino]propanethioamide
CID 107869869
2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
CID 63857328
10-methylundecane-2,6-diol
CID 88681561
CID 172712223
CID 172712223
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
2-(5-methylhexylsulfamoyl)propanethioamide
CID 115325716

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptanethioamide?
The IUPAC name of 2,6-dimethylheptanethioamide (CID 54021693) is 2,6-dimethylheptanethioamide.
What is the SMILES notation for 2,6-dimethylheptanethioamide?
The canonical SMILES for 2,6-dimethylheptanethioamide is CC(C)CCCC(C)C(N)=S.
What is the InChIKey of 2,6-dimethylheptanethioamide?
The InChIKey is KZIYVLXEJURLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of 2,6-dimethylheptanethioamide?
2,6-dimethylheptanethioamide has a molecular weight of 173.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptanethioamide is sourced from PubChem (CID 54021693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).