S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate

C12H14ClNOS — CID 21430038

IUPACS-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C)C(=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-3-8-14(2)12(15)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3
InChIKeyCLFWWRWMMOMZJO-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.81
Rot. Bonds4

About S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate

S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate (PubChem CID 21430038) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate
PubChem CID21430038
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC NameS-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C)C(=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-3-8-14(2)12(15)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3
InChIKeyCLFWWRWMMOMZJO-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate?
The IUPAC name of S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate (CID 21430038) is S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate?
The canonical SMILES for S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate is C=CCN(C)C(=O)SCc1ccc(Cl)cc1.
What is the InChIKey of S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate?
The InChIKey is CLFWWRWMMOMZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-3-8-14(2)12(15)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3.
What are the key properties of S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate?
S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate has a molecular weight of 255.77 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate is sourced from PubChem (CID 21430038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).