S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate

C8H16N2OS — CID 100940466

IUPACS-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate
SMILESC/C=C/CSC(=O)N(C)N(C)C
InChIInChI=1S/C8H16N2OS/c1-5-6-7-12-8(11)10(4)9(2)3/h5-6H,7H2,1-4H3/b6-5+
InChIKeyHCCAYNVBMMSBNI-AATRIKPKSA-N
MW188.30 g/mol
LogP1.82
Rot. Bonds3

About S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate

S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate (PubChem CID 100940466) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate
PubChem CID100940466
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameS-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate
SMILESC/C=C/CSC(=O)N(C)N(C)C
InChIInChI=1S/C8H16N2OS/c1-5-6-7-12-8(11)10(4)9(2)3/h5-6H,7H2,1-4H3/b6-5+
InChIKeyHCCAYNVBMMSBNI-AATRIKPKSA-N
XLogP1.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate?
The IUPAC name of S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate (CID 100940466) is S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate.
What is the SMILES notation for S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate?
The canonical SMILES for S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate is C/C=C/CSC(=O)N(C)N(C)C.
What is the InChIKey of S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate?
The InChIKey is HCCAYNVBMMSBNI-AATRIKPKSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-5-6-7-12-8(11)10(4)9(2)3/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate?
S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate has a molecular weight of 188.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate is sourced from PubChem (CID 100940466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).