2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate

C13H15NOS2 — CID 142475836

IUPAC2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
SMILESC=C(C)C(=O)NCCSC(=S)c1ccccc1
InChIInChI=1S/C13H15NOS2/c1-10(2)12(15)14-8-9-17-13(16)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)
InChIKeyDWTCYFCHUJXRCL-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.79
Rot. Bonds5

About 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate

2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate (PubChem CID 142475836) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
PubChem CID142475836
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
SMILESC=C(C)C(=O)NCCSC(=S)c1ccccc1
InChIInChI=1S/C13H15NOS2/c1-10(2)12(15)14-8-9-17-13(16)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)
InChIKeyDWTCYFCHUJXRCL-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-(2-benzamidoethyl) ethanethioate
CID 24975049
2-phenylethyl benzenecarbodithioate
CID 23390622
ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 144727349
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
butyl benzenecarbodithioate
CID 578502
S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
CID 10945372
ethyl benzenecarbodithioate
CID 578579
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide
CID 141452779
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate (CID 142475836) is 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate is C=C(C)C(=O)NCCSC(=S)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate?
The InChIKey is DWTCYFCHUJXRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-10(2)12(15)14-8-9-17-13(16)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate?
2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate has a molecular weight of 265.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate is sourced from PubChem (CID 142475836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).