3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide

C14H14BrFN2S2 — CID 107115437

IUPAC3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H14BrFN2S2/c1-18(6-9-5-12(15)20-8-9)7-10-3-2-4-11(13(10)16)14(17)19/h2-5,8H,6-7H2,1H3,(H2,17,19)
InChIKeyMAXLKVCGRHWANK-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.92
Rot. Bonds5

About 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide

3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115437) has the molecular formula C14H14BrFN2S2 and a molecular weight of 373.32 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115437
Molecular FormulaC14H14BrFN2S2
Molecular Weight373.32 g/mol
Exact Mass371.98
IUPAC Name3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H14BrFN2S2/c1-18(6-9-5-12(15)20-8-9)7-10-3-2-4-11(13(10)16)14(17)19/h2-5,8H,6-7H2,1H3,(H2,17,19)
InChIKeyMAXLKVCGRHWANK-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide 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-(4-bromobenzyl)-N-(2-thienylmethyl)amine
CID 834255
N-(3-bromobenzyl)-N-(2-thienylmethyl)amine
CID 834209
1-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 94897962
N-methyl-N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 134793424
N-methyl-N-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 134795379
N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43400721
(5-Bromothiophen-2-ylmethyl)-[2-(3-fluorophenyl)-ethyl]-amine
CID 43400730
1-(4-bromo-2-fluorophenyl)-N-[(5-tert-butylthiophen-3-yl)methyl]methanamine
CID 141396853
(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
CID 164668155
1-[(5-Bromothiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8476476
1-[(5-Bromothiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylthiourea
CID 8476640
1-[(5-Bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895866

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide (CID 107115437) is 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide is CN(Cc1csc(Br)c1)Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is MAXLKVCGRHWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S2/c1-18(6-9-5-12(15)20-8-9)7-10-3-2-4-11(13(10)16)14(17)19/h2-5,8H,6-7H2,1H3,(H2,17,19).
What are the key properties of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide?
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 373.32 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).