2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide

C12H26N2OS — CID 120654893

IUPAC2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
SMILESCCCCSC(C)C(=O)NC[C@@H](C)NCC
InChIInChI=1S/C12H26N2OS/c1-5-7-8-16-11(4)12(15)14-9-10(3)13-6-2/h10-11,13H,5-9H2,1-4H3,(H,14,15)/t10-,11?/m1/s1
InChIKeyBVYOYZMQIUSNSN-NFJWQWPMSA-N
MW246.42 g/mol
LogP2.02
Rot. Bonds9

About 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide

2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide (PubChem CID 120654893) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
PubChem CID120654893
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
SMILESCCCCSC(C)C(=O)NC[C@@H](C)NCC
InChIInChI=1S/C12H26N2OS/c1-5-7-8-16-11(4)12(15)14-9-10(3)13-6-2/h10-11,13H,5-9H2,1-4H3,(H,14,15)/t10-,11?/m1/s1
InChIKeyBVYOYZMQIUSNSN-NFJWQWPMSA-N
XLogP2.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-butylsulfanylpropanoylamino)acetate
CID 134037889
2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid
CID 119192027
1-butyl-3-[2-(ethylamino)propyl]urea
CID 22381398
N-(3-aminobutyl)-2-butylsulfanylpropanamide;hydrochloride
CID 119496430
2-(2-aminoethylsulfanyl)-N-butylpropanamide
CID 43117401
2-(2-aminoethylsulfanyl)-N-ethylpropanamide
CID 43117398
N-[(2R)-2-(ethylamino)propyl]-3-methoxy-2-methylpropanamide;hydrochloride
CID 120653578
2-butylsulfanyl-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 60546576
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
(2S)-2-[[(2S)-2-butylsulfanylpropanoyl]amino]-N,N-dimethylpropanamide
CID 97027657
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide (CID 120654893) is 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide is CCCCSC(C)C(=O)NC[C@@H](C)NCC.
What is the InChIKey of 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide?
The InChIKey is BVYOYZMQIUSNSN-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-5-7-8-16-11(4)12(15)14-9-10(3)13-6-2/h10-11,13H,5-9H2,1-4H3,(H,14,15)/t10-,11?/m1/s1.
What are the key properties of 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide?
2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide has a molecular weight of 246.42 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide is sourced from PubChem (CID 120654893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).