3,3-dimethyl-N-propyl-2-sulfanylbutanamide

C9H19NOS — CID 143641927

IUPAC3,3-dimethyl-N-propyl-2-sulfanylbutanamide
SMILESCCCNC(=O)C(S)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-5-6-10-8(11)7(12)9(2,3)4/h7,12H,5-6H2,1-4H3,(H,10,11)
InChIKeyARXDTMNGOJIURG-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.86
Rot. Bonds3

About 3,3-dimethyl-N-propyl-2-sulfanylbutanamide

3,3-dimethyl-N-propyl-2-sulfanylbutanamide (PubChem CID 143641927) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3,3-dimethyl-N-propyl-2-sulfanylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-propyl-2-sulfanylbutanamide
PubChem CID143641927
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3,3-dimethyl-N-propyl-2-sulfanylbutanamide
SMILESCCCNC(=O)C(S)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-5-6-10-8(11)7(12)9(2,3)4/h7,12H,5-6H2,1-4H3,(H,10,11)
InChIKeyARXDTMNGOJIURG-UHFFFAOYSA-N
XLogP1.86
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propane;2,3,3-trimethyl-N-propylbutanamide
CID 143577775
ethane;(2S)-2,3,3-trimethyl-N-propylbutanamide
CID 143641888
2-methylsulfanyl-N-propylpropanamide
CID 131085433
2-tert-butyl-4,4-dimethyl-N-propylpentanamide
CID 121265105
2-iodo-N-propylpropanamide
CID 64787589
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
2-amino-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 76927682
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-propylpropanamide
CID 43393041
2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
2-amino-N-propylpropanamide;ethane
CID 142837247
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-propyl-2-sulfanylbutanamide?
The IUPAC name of 3,3-dimethyl-N-propyl-2-sulfanylbutanamide (CID 143641927) is 3,3-dimethyl-N-propyl-2-sulfanylbutanamide.
What is the SMILES notation for 3,3-dimethyl-N-propyl-2-sulfanylbutanamide?
The canonical SMILES for 3,3-dimethyl-N-propyl-2-sulfanylbutanamide is CCCNC(=O)C(S)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-propyl-2-sulfanylbutanamide?
The InChIKey is ARXDTMNGOJIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-6-10-8(11)7(12)9(2,3)4/h7,12H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 3,3-dimethyl-N-propyl-2-sulfanylbutanamide?
3,3-dimethyl-N-propyl-2-sulfanylbutanamide has a molecular weight of 189.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-propyl-2-sulfanylbutanamide is sourced from PubChem (CID 143641927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).