ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate

C11H12F3NOS2 — CID 162616604

IUPACethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
SMILESCCSC(=S)N(OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NOS2/c1-3-18-10(17)15(16-2)9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3
InChIKeyMNNNTUGNWQQRLQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP4.11
Rot. Bonds3

About ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate

ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate (PubChem CID 162616604) has the molecular formula C11H12F3NOS2 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Nameethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
PubChem CID162616604
Molecular FormulaC11H12F3NOS2
Molecular Weight295.35 g/mol
Exact Mass295.03
IUPAC Nameethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
SMILESCCSC(=S)N(OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NOS2/c1-3-18-10(17)15(16-2)9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3
InChIKeyMNNNTUGNWQQRLQ-UHFFFAOYSA-N
XLogP4.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 134116717
2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
CID 87787536
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 15218997

Frequently Asked Questions

What is the IUPAC name of ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The IUPAC name of ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate (CID 162616604) is ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate.
What is the SMILES notation for ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The canonical SMILES for ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate is CCSC(=S)N(OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate?
The InChIKey is MNNNTUGNWQQRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS2/c1-3-18-10(17)15(16-2)9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate?
ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate has a molecular weight of 295.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate is sourced from PubChem (CID 162616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).