3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide

C12H20N2O2S2 — CID 162939171

IUPAC3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide
SMILESCSC=CC(=O)NCCCCNC(=O)C=CSC
InChIInChI=1S/C12H20N2O2S2/c1-17-9-5-11(15)13-7-3-4-8-14-12(16)6-10-18-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeySOZZFXSEKXBXFS-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.75
Rot. Bonds9

About 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide

3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide (PubChem CID 162939171) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide
PubChem CID162939171
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide
SMILESCSC=CC(=O)NCCCCNC(=O)C=CSC
InChIInChI=1S/C12H20N2O2S2/c1-17-9-5-11(15)13-7-3-4-8-14-12(16)6-10-18-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeySOZZFXSEKXBXFS-UHFFFAOYSA-N
XLogP1.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(acryloyl)cystamine
CID 100602
Aglaidithioduline
CID 10266141
Qsbpeslwdkawrz-qpjjxvbhsa-
CID 10750139
N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
CID 85255553
(E)-3-methylsulfanyl-N-[(2R)-1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
CID 162874686
Acrylylcystamine
CID 19851244
Bis-acrylylcystamine
CID 22027291
prop-2-enamide;N-[2-[2-(prop-2-enoylamino)ethyldisulfanyl]ethyl]prop-2-enamide
CID 135373096
(Z)-N,N'-diethyl-2-ethylsulfanylbut-2-enediamide
CID 134993453
(2Z)-3-(Propane-1-sulfinyl)-N-propylprop-2-enamide
CID 5384055
(2Z)-3-(Butane-1-sulfinyl)-N-propylprop-2-enamide
CID 5384056
(E)-3-methylsulfanyl-N-[1-[(E)-3-methylsulfanylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
CID 10779597

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide?
The IUPAC name of 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide (CID 162939171) is 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide.
What is the SMILES notation for 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide?
The canonical SMILES for 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide is CSC=CC(=O)NCCCCNC(=O)C=CSC.
What is the InChIKey of 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide?
The InChIKey is SOZZFXSEKXBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-17-9-5-11(15)13-7-3-4-8-14-12(16)6-10-18-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide?
3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide has a molecular weight of 288.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]prop-2-enamide is sourced from PubChem (CID 162939171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).