N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide

C8H10N2OS — CID 169238154

IUPACN-(cyanomethyl)-N-methylsulfanylpent-4-ynamide
SMILESC#CCCC(=O)N(CC#N)SC
InChIInChI=1S/C8H10N2OS/c1-3-4-5-8(11)10(12-2)7-6-9/h1H,4-5,7H2,2H3
InChIKeyJIIADAXXGHPPCY-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.03
Rot. Bonds4

About N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide

N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide (PubChem CID 169238154) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methylsulfanylpent-4-ynamide
PubChem CID169238154
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameN-(cyanomethyl)-N-methylsulfanylpent-4-ynamide
SMILESC#CCCC(=O)N(CC#N)SC
InChIInChI=1S/C8H10N2OS/c1-3-4-5-8(11)10(12-2)7-6-9/h1H,4-5,7H2,2H3
InChIKeyJIIADAXXGHPPCY-UHFFFAOYSA-N
XLogP1.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide
CID 100693699
N-[2-(dimethylamino)ethyl]-N-ethylpent-4-ynamide
CID 89173401
N-ethyl-N-(2-hydroxy-2-methylpropyl)pent-4-ynamide
CID 106741540
N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide
CID 169238157
2-ethoxyethyl pent-4-ynoate
CID 82363239
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
N-ethyl-N-prop-1-ynylhex-5-ynamide
CID 90972570
ethane;N-methyl-N-phenylpent-4-ynamide
CID 90714881
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(cyanomethyl)-3-cyclohexyl-N-prop-2-ynylpropanamide
CID 114208844
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
1-ethoxyoct-7-yn-4-one
CID 105100778

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide?
The IUPAC name of N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide (CID 169238154) is N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide.
What is the SMILES notation for N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide?
The canonical SMILES for N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide is C#CCCC(=O)N(CC#N)SC.
What is the InChIKey of N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide?
The InChIKey is JIIADAXXGHPPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-3-4-5-8(11)10(12-2)7-6-9/h1H,4-5,7H2,2H3.
What are the key properties of N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide?
N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide has a molecular weight of 182.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide is sourced from PubChem (CID 169238154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).