S-(3-methoxyphenyl) N,N-diethylcarbamothioate

C12H17NO2S — CID 10847603

IUPACS-(3-methoxyphenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1cccc(OC)c1
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3/h6-9H,4-5H2,1-3H3
InChIKeyXCCFARHKNURUBA-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.25
Rot. Bonds4

About S-(3-methoxyphenyl) N,N-diethylcarbamothioate

S-(3-methoxyphenyl) N,N-diethylcarbamothioate (PubChem CID 10847603) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is S-(3-methoxyphenyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(3-methoxyphenyl) N,N-diethylcarbamothioate
PubChem CID10847603
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameS-(3-methoxyphenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1cccc(OC)c1
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3/h6-9H,4-5H2,1-3H3
InChIKeyXCCFARHKNURUBA-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
N,N-diethyl-2-(3-methoxyphenoxy)propanamide
CID 19203980
(2R)-N,N-diethyl-2-(3-methoxyphenoxy)butanamide
CID 99950238
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(Z)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylprop-2-en-1-one
CID 139219575
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973
N,N-diethyl-2-[(3-methoxyphenyl)methylamino]acetamide
CID 60690684
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004

Frequently Asked Questions

What is the IUPAC name of S-(3-methoxyphenyl) N,N-diethylcarbamothioate?
The IUPAC name of S-(3-methoxyphenyl) N,N-diethylcarbamothioate (CID 10847603) is S-(3-methoxyphenyl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(3-methoxyphenyl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(3-methoxyphenyl) N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1cccc(OC)c1.
What is the InChIKey of S-(3-methoxyphenyl) N,N-diethylcarbamothioate?
The InChIKey is XCCFARHKNURUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3/h6-9H,4-5H2,1-3H3.
What are the key properties of S-(3-methoxyphenyl) N,N-diethylcarbamothioate?
S-(3-methoxyphenyl) N,N-diethylcarbamothioate has a molecular weight of 239.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methoxyphenyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 10847603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).