O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate

C16H22ClNO2S — CID 88706950

IUPACO-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate
SMILESC=C(Cl)COC(=S)NC(c1ccccc1OC)C(C)(C)C
InChIInChI=1S/C16H22ClNO2S/c1-11(17)10-20-15(21)18-14(16(2,3)4)12-8-6-7-9-13(12)19-5/h6-9,14H,1,10H2,2-5H3,(H,18,21)
InChIKeyIJMKMWPUIYXNGY-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.43
Rot. Bonds5

About O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate

O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate (PubChem CID 88706950) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate.

Molecular Properties

Compound NameO-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate
PubChem CID88706950
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC NameO-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate
SMILESC=C(Cl)COC(=S)NC(c1ccccc1OC)C(C)(C)C
InChIInChI=1S/C16H22ClNO2S/c1-11(17)10-20-15(21)18-14(16(2,3)4)12-8-6-7-9-13(12)19-5/h6-9,14H,1,10H2,2-5H3,(H,18,21)
InChIKeyIJMKMWPUIYXNGY-UHFFFAOYSA-N
XLogP4.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid
CID 154510233
(1S)-1-[2-(2-chloroprop-2-enoxy)phenyl]ethanamine
CID 63366958
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378
[2-methoxy-1-(2-methoxyphenyl)-2-methylpropyl]hydrazine
CID 105245221
1-(2-chloroprop-2-enyl)-2-methoxybenzene
CID 24721826
(2R)-2-amino-N-[1-(2-methoxyphenyl)propyl]-3,3-dimethylbutanamide
CID 103928736
N-[1-[2-(2-chloroprop-2-enoxy)phenyl]ethyl]propan-1-amine
CID 60882886
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 99856503
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-2-phenylpropanamide
CID 134057259

Frequently Asked Questions

What is the IUPAC name of O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate?
The IUPAC name of O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate (CID 88706950) is O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate.
What is the SMILES notation for O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate?
The canonical SMILES for O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate is C=C(Cl)COC(=S)NC(c1ccccc1OC)C(C)(C)C.
What is the InChIKey of O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate?
The InChIKey is IJMKMWPUIYXNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-11(17)10-20-15(21)18-14(16(2,3)4)12-8-6-7-9-13(12)19-5/h6-9,14H,1,10H2,2-5H3,(H,18,21).
What are the key properties of O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate?
O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate has a molecular weight of 327.88 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate is sourced from PubChem (CID 88706950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).