S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate

C11H18N2O2S2 — CID 102369851

IUPACS-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate
SMILESC/C=C\C(=C/SC(=O)N(C)C)SC(=O)N(C)C
InChIInChI=1S/C11H18N2O2S2/c1-6-7-9(17-11(15)13(4)5)8-16-10(14)12(2)3/h6-8H,1-5H3/b7-6-,9-8+
InChIKeyDZPCETQSYJVRJW-NMMTYZSQSA-N
MW274.41 g/mol
LogP3.23
Rot. Bonds3

About S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate

S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate (PubChem CID 102369851) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate
PubChem CID102369851
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC NameS-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate
SMILESC/C=C\C(=C/SC(=O)N(C)C)SC(=O)N(C)C
InChIInChI=1S/C11H18N2O2S2/c1-6-7-9(17-11(15)13(4)5)8-16-10(14)12(2)3/h6-8H,1-5H3/b7-6-,9-8+
InChIKeyDZPCETQSYJVRJW-NMMTYZSQSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-ethenyl N,N-dimethylcarbamothioate
CID 71324085
pent-3-en-2-one
CID 12248
dimethylcarbamoyl N-hydroxymethanimidothioate
CID 154243487
hepta-2,5-dien-4-one
CID 54179619
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate
CID 102513497
(E)-but-2-enoic acid
CID 637090
(E)-N-methyl-N-(3-oxobutyl)but-2-enamide
CID 102410290
methyl but-2-enoate;hydrochloride
CID 174681562
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614

Frequently Asked Questions

What is the IUPAC name of S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate (CID 102369851) is S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate is C/C=C\C(=C/SC(=O)N(C)C)SC(=O)N(C)C.
What is the InChIKey of S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate?
The InChIKey is DZPCETQSYJVRJW-NMMTYZSQSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-6-7-9(17-11(15)13(4)5)8-16-10(14)12(2)3/h6-8H,1-5H3/b7-6-,9-8+.
What are the key properties of S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate?
S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate has a molecular weight of 274.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1E,3Z)-2-(dimethylcarbamoylsulfanyl)penta-1,3-dienyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 102369851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).