methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide

C9H11F3N2OS — CID 156795790

IUPACmethanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide
SMILESCN.FC(F)(F)Oc1cccc(NC=S)c1
InChIInChI=1S/C8H6F3NOS.CH5N/c9-8(10,11)13-7-3-1-2-6(4-7)12-5-14;1-2/h1-5H,(H,12,14);2H2,1H3
InChIKeyDZLFLQCYVSBKHE-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.53
Rot. Bonds3

About methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide

methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide (PubChem CID 156795790) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide.

Molecular Properties

Compound Namemethanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide
PubChem CID156795790
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Namemethanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide
SMILESCN.FC(F)(F)Oc1cccc(NC=S)c1
InChIInChI=1S/C8H6F3NOS.CH5N/c9-8(10,11)13-7-3-1-2-6(4-7)12-5-14;1-2/h1-5H,(H,12,14);2H2,1H3
InChIKeyDZLFLQCYVSBKHE-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide 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

N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
N-[3-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 63000026
1-(1-methoxyprop-1-enyl)-3-(trifluoromethoxy)benzene
CID 67275117
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
N-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethoxy)aniline
CID 62345950

Frequently Asked Questions

What is the IUPAC name of methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide?
The IUPAC name of methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide (CID 156795790) is methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide.
What is the SMILES notation for methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide?
The canonical SMILES for methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide is CN.FC(F)(F)Oc1cccc(NC=S)c1.
What is the InChIKey of methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide?
The InChIKey is DZLFLQCYVSBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NOS.CH5N/c9-8(10,11)13-7-3-1-2-6(4-7)12-5-14;1-2/h1-5H,(H,12,14);2H2,1H3.
What are the key properties of methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide?
methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide has a molecular weight of 252.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;N-[3-(trifluoromethoxy)phenyl]methanethioamide is sourced from PubChem (CID 156795790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).