N-butyl-2-sulfanylacetamide;propane

C9H21NOS — CID 153354639

IUPACN-butyl-2-sulfanylacetamide;propane
SMILESCCC.CCCCNC(=O)CS
InChIInChI=1S/C6H13NOS.C3H8/c1-2-3-4-7-6(8)5-9;1-3-2/h9H,2-5H2,1H3,(H,7,8);3H2,1-2H3
InChIKeyLMRNWMPJUGSQLA-UHFFFAOYSA-N
MW191.34 g/mol
LogP2.25
Rot. Bonds4

About N-butyl-2-sulfanylacetamide;propane

N-butyl-2-sulfanylacetamide;propane (PubChem CID 153354639) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is N-butyl-2-sulfanylacetamide;propane.

Molecular Properties

Compound NameN-butyl-2-sulfanylacetamide;propane
PubChem CID153354639
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC NameN-butyl-2-sulfanylacetamide;propane
SMILESCCC.CCCCNC(=O)CS
InChIInChI=1S/C6H13NOS.C3H8/c1-2-3-4-7-6(8)5-9;1-3-2/h9H,2-5H2,1H3,(H,7,8);3H2,1-2H3
InChIKeyLMRNWMPJUGSQLA-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-pentylpropanediamide
CID 89202031
N-(3-aminopropyl)-2-sulfanylacetamide;ethane
CID 143545848
N-butyl-3-oxobutanamide
CID 5161533
[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
CID 130217522
N-pentyl-4-sulfanylbutanamide
CID 88984184
N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
N-butyl-3-(butylamino)-3-sulfanylidenepropanamide
CID 121220053
N'-(3-acetamidopropyl)-N-butylpropanediamide
CID 59843703
N-dodecyl-4-sulfanylbutanamide
CID 139637392
N-[3-(methanesulfonamido)propyl]-2-sulfanylacetamide
CID 106340083
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
butylcarbamic acid
CID 3026651

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-sulfanylacetamide;propane?
The IUPAC name of N-butyl-2-sulfanylacetamide;propane (CID 153354639) is N-butyl-2-sulfanylacetamide;propane.
What is the SMILES notation for N-butyl-2-sulfanylacetamide;propane?
The canonical SMILES for N-butyl-2-sulfanylacetamide;propane is CCC.CCCCNC(=O)CS.
What is the InChIKey of N-butyl-2-sulfanylacetamide;propane?
The InChIKey is LMRNWMPJUGSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.C3H8/c1-2-3-4-7-6(8)5-9;1-3-2/h9H,2-5H2,1H3,(H,7,8);3H2,1-2H3.
What are the key properties of N-butyl-2-sulfanylacetamide;propane?
N-butyl-2-sulfanylacetamide;propane has a molecular weight of 191.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-sulfanylacetamide;propane is sourced from PubChem (CID 153354639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).