N-prop-2-ynyloctanethioamide

C11H19NS — CID 169094147

IUPACN-prop-2-ynyloctanethioamide
SMILESC#CCNC(=S)CCCCCCC
InChIInChI=1S/C11H19NS/c1-3-5-6-7-8-9-11(13)12-10-4-2/h2H,3,5-10H2,1H3,(H,12,13)
InChIKeyNYSAGMXLSKOEOT-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.90
Rot. Bonds7

About N-prop-2-ynyloctanethioamide

N-prop-2-ynyloctanethioamide (PubChem CID 169094147) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-prop-2-ynyloctanethioamide.

Molecular Properties

Compound NameN-prop-2-ynyloctanethioamide
PubChem CID169094147
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-prop-2-ynyloctanethioamide
SMILESC#CCNC(=S)CCCCCCC
InChIInChI=1S/C11H19NS/c1-3-5-6-7-8-9-11(13)12-10-4-2/h2H,3,5-10H2,1H3,(H,12,13)
InChIKeyNYSAGMXLSKOEOT-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butylheptanethioamide
CID 88529052
N,N'-didodecylheptanedithioamide
CID 23451988
N-hydroxyhexanethioamide
CID 15073587
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
tridecane-7-thione
CID 13433382
octadecane-9,10-dithione
CID 118647989
tricosane-12-thione
CID 175705265
dodec-1-yn-4-one
CID 114961959
4-methylidenedodec-1-yne
CID 57132185
hexadec-1-yn-4-one
CID 170548739
CID 172706336
CID 172706336
3-methylidene-N-pentadecanethioylpentadecanethioamide
CID 159128183

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyloctanethioamide?
The IUPAC name of N-prop-2-ynyloctanethioamide (CID 169094147) is N-prop-2-ynyloctanethioamide.
What is the SMILES notation for N-prop-2-ynyloctanethioamide?
The canonical SMILES for N-prop-2-ynyloctanethioamide is C#CCNC(=S)CCCCCCC.
What is the InChIKey of N-prop-2-ynyloctanethioamide?
The InChIKey is NYSAGMXLSKOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-3-5-6-7-8-9-11(13)12-10-4-2/h2H,3,5-10H2,1H3,(H,12,13).
What are the key properties of N-prop-2-ynyloctanethioamide?
N-prop-2-ynyloctanethioamide has a molecular weight of 197.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyloctanethioamide is sourced from PubChem (CID 169094147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).