S-[2-(3-formamidopropanoylamino)ethyl] methanethioate

C7H12N2O3S — CID 134225258

IUPACS-[2-(3-formamidopropanoylamino)ethyl] methanethioate
SMILESO=CNCCC(=O)NCCSC=O
InChIInChI=1S/C7H12N2O3S/c10-5-8-2-1-7(12)9-3-4-13-6-11/h5-6H,1-4H2,(H,8,10)(H,9,12)
InChIKeyCHKKGJIFOLQNDL-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.84
Rot. Bonds8

About S-[2-(3-formamidopropanoylamino)ethyl] methanethioate

S-[2-(3-formamidopropanoylamino)ethyl] methanethioate (PubChem CID 134225258) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is S-[2-(3-formamidopropanoylamino)ethyl] methanethioate.

Molecular Properties

Compound NameS-[2-(3-formamidopropanoylamino)ethyl] methanethioate
PubChem CID134225258
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameS-[2-(3-formamidopropanoylamino)ethyl] methanethioate
SMILESO=CNCCC(=O)NCCSC=O
InChIInChI=1S/C7H12N2O3S/c10-5-8-2-1-7(12)9-3-4-13-6-11/h5-6H,1-4H2,(H,8,10)(H,9,12)
InChIKeyCHKKGJIFOLQNDL-UHFFFAOYSA-N
XLogP-0.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-formamidopropanoylamino)acetic acid
CID 118070354
N-(2-methylsulfanylethyl)-5-oxopentanamide
CID 58340929
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
2-methoxyethyl 2-(3-formamidopropanoylamino)acetate
CID 57278213
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
2-bromo-N-(3-formamidopropyl)acetamide
CID 122608311
N-[2-[2-(2-formamidoethoxy)ethoxy]ethyl]-4-oxopentanamide
CID 170054090
N-[3-[2-[2-(3-formamidopropoxy)ethoxy]ethoxy]propyl]-3-sulfanylpropanamide
CID 126759423
3-(hexylamino)-N-tetradecylpropanamide
CID 58105395
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
N-(2-hydroxyethyl)-3-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]propanamide
CID 86062914
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-formamidopropanoylamino)ethyl] methanethioate?
The IUPAC name of S-[2-(3-formamidopropanoylamino)ethyl] methanethioate (CID 134225258) is S-[2-(3-formamidopropanoylamino)ethyl] methanethioate.
What is the SMILES notation for S-[2-(3-formamidopropanoylamino)ethyl] methanethioate?
The canonical SMILES for S-[2-(3-formamidopropanoylamino)ethyl] methanethioate is O=CNCCC(=O)NCCSC=O.
What is the InChIKey of S-[2-(3-formamidopropanoylamino)ethyl] methanethioate?
The InChIKey is CHKKGJIFOLQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c10-5-8-2-1-7(12)9-3-4-13-6-11/h5-6H,1-4H2,(H,8,10)(H,9,12).
What are the key properties of S-[2-(3-formamidopropanoylamino)ethyl] methanethioate?
S-[2-(3-formamidopropanoylamino)ethyl] methanethioate has a molecular weight of 204.25 g/mol, XLogP of -0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-formamidopropanoylamino)ethyl] methanethioate is sourced from PubChem (CID 134225258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).