S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate

C12H15NOS — CID 58828796

IUPACS-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate
SMILESC/C=C/c1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C12H15NOS/c1-4-5-10-6-8-11(9-7-10)15-12(14)13(2)3/h4-9H,1-3H3/b5-4+
InChIKeyHNCYCRPTXAKRDI-SNAWJCMRSA-N
MW221.32 g/mol
LogP3.49
Rot. Bonds2

About S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 58828796) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID58828796
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameS-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate
SMILESC/C=C/c1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C12H15NOS/c1-4-5-10-6-8-11(9-7-10)15-12(14)13(2)3/h4-9H,1-3H3/b5-4+
InChIKeyHNCYCRPTXAKRDI-SNAWJCMRSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate (CID 58828796) is S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate is C/C=C/c1ccc(SC(=O)N(C)C)cc1.
What is the InChIKey of S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is HNCYCRPTXAKRDI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NOS/c1-4-5-10-6-8-11(9-7-10)15-12(14)13(2)3/h4-9H,1-3H3/b5-4+.
What are the key properties of S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 221.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 58828796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).