N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide

C9H18N2O3S2 — CID 104519401

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
SMILESCCC(CC(N)=S)NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18N2O3S2/c1-4-7(5-8(10)15)11-9(12)6(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H2,10,15)(H,11,12)
InChIKeyFICZWJLZURMUJQ-UHFFFAOYSA-N
MW266.39 g/mol
LogP-0.01
Rot. Bonds6

About N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide (PubChem CID 104519401) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
PubChem CID104519401
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
SMILESCCC(CC(N)=S)NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18N2O3S2/c1-4-7(5-8(10)15)11-9(12)6(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H2,10,15)(H,11,12)
InChIKeyFICZWJLZURMUJQ-UHFFFAOYSA-N
XLogP-0.01
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
CID 62651279
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
N-(1-amino-4-methylpentan-2-yl)-2-methylsulfonylpropanamide
CID 115737405
N-(1-aminopropan-2-yl)-2-methylsulfonylpropanamide
CID 104520686
N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
CID 62651644
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
3-(3-methylbutylsulfonylamino)pentanethioamide
CID 63858030
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methoxy-2-methylpropanamide
CID 103020409
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide (CID 104519401) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide is CCC(CC(N)=S)NC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide?
The InChIKey is FICZWJLZURMUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-4-7(5-8(10)15)11-9(12)6(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H2,10,15)(H,11,12).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide has a molecular weight of 266.39 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 104519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).