[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate

C9H8F3NS2 — CID 23297129

IUPAC[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate
SMILESCNC(=S)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NS2/c1-13-8(14)15-7-4-2-6(3-5-7)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUGWBWZVLYXODEA-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.30
Rot. Bonds1

About [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate

[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate (PubChem CID 23297129) has the molecular formula C9H8F3NS2 and a molecular weight of 251.30 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate
PubChem CID23297129
Molecular FormulaC9H8F3NS2
Molecular Weight251.30 g/mol
Exact Mass251.01
IUPAC Name[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate
SMILESCNC(=S)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NS2/c1-13-8(14)15-7-4-2-6(3-5-7)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUGWBWZVLYXODEA-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate 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

S-[4-(trifluoromethyl)phenyl] carbamothioate
CID 14601968
[4-(trifluoromethyl)phenyl] thiohypochlorite
CID 12521940
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
N-[4-(trifluoromethyl)phenyl]butanethioamide
CID 164672673
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641
4-(trifluoromethyl)(18F)phenol
CID 71660610
N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
N-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylprop-1-en-1-amine
CID 167104177
1-(1,2,2-trifluoroethenoxysulfanyl)-4-(trifluoromethyl)benzene
CID 141493522
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate (CID 23297129) is [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate is CNC(=S)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate?
The InChIKey is UGWBWZVLYXODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NS2/c1-13-8(14)15-7-4-2-6(3-5-7)9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate?
[4-(trifluoromethyl)phenyl] N-methylcarbamodithioate has a molecular weight of 251.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] N-methylcarbamodithioate is sourced from PubChem (CID 23297129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).