1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate

C25H35NO5S2 — CID 174707846

IUPAC1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate
SMILESC=CC(=O)O.C=CC(=O)O.CCSC(=S)N(CC)CC.O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C7H15NS2.2C3H4O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-8(5-2)7(9)10-6-3;2*1-2-3(4)5;/h1-10H;4-6H2,1-3H3;2*2H,1H2,(H,4,5);1H2
InChIKeyVSVPYYRLZITFGX-UHFFFAOYSA-N
MW493.69 g/mol
LogP5.41
Rot. Bonds6

About 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate

1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate (PubChem CID 174707846) has the molecular formula C25H35NO5S2 and a molecular weight of 493.69 g/mol. Its IUPAC name is 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate.

Molecular Properties

Compound Name1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate
PubChem CID174707846
Molecular FormulaC25H35NO5S2
Molecular Weight493.69 g/mol
Exact Mass493.20
IUPAC Name1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate
SMILESC=CC(=O)O.C=CC(=O)O.CCSC(=S)N(CC)CC.O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C7H15NS2.2C3H4O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-8(5-2)7(9)10-6-3;2*1-2-3(4)5;/h1-10H;4-6H2,1-3H3;2*2H,1H2,(H,4,5);1H2
InChIKeyVSVPYYRLZITFGX-UHFFFAOYSA-N
XLogP5.41
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethenylphenyl)methyl N,N-diethylcarbamodithioate
CID 71350969
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
CID 70478744
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
(2R)-2-amino-N-ethyl-2-phenyl-N-prop-2-enylacetamide
CID 81426075
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
[3-(diethylcarbamothioylsulfanylmethyl)-2-sulfanylidenebenzimidazol-1-yl]methyl N,N-diethylcarbamodithioate
CID 3418359
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
1,1'-biphenyl;propanamide
CID 155213147
(4-aminoquinazolin-2-yl)methyl N,N-diethylcarbamodithioate
CID 27914144
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
CID 7841574

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate?
The IUPAC name of 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate (CID 174707846) is 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate.
What is the SMILES notation for 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate?
The canonical SMILES for 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate is C=CC(=O)O.C=CC(=O)O.CCSC(=S)N(CC)CC.O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate?
The InChIKey is VSVPYYRLZITFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C7H15NS2.2C3H4O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-8(5-2)7(9)10-6-3;2*1-2-3(4)5;/h1-10H;4-6H2,1-3H3;2*2H,1H2,(H,4,5);1H2.
What are the key properties of 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate?
1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate has a molecular weight of 493.69 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;ethyl N,N-diethylcarbamodithioate;bis(prop-2-enoic acid);hydrate is sourced from PubChem (CID 174707846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).