4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide

C12H17FN2S2 — CID 112659823

IUPAC4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
SMILESCSCCN(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C12H17FN2S2/c1-15(5-6-17-2)8-10-7-9(12(14)16)3-4-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyRNUAWQYVPFWKHN-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.25
Rot. Bonds6

About 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide (PubChem CID 112659823) has the molecular formula C12H17FN2S2 and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
PubChem CID112659823
Molecular FormulaC12H17FN2S2
Molecular Weight272.41 g/mol
Exact Mass272.08
IUPAC Name4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
SMILESCSCCN(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C12H17FN2S2/c1-15(5-6-17-2)8-10-7-9(12(14)16)3-4-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyRNUAWQYVPFWKHN-UHFFFAOYSA-N
XLogP2.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methylbenzyl)thiomorpholine
CID 792738
Carbamic acid, benzyldithio-, ethyl ester
CID 3032415
2-dimethylaminoethyl N-[(4-fluorophenyl)methyl]carbamodithioate
CID 3008031
2-dimethylaminoethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 3008032
2-dimethylaminoethyl N-benzylcarbamodithioate
CID 3008016
2-diethylaminoethyl N-benzylcarbamodithioate
CID 3008017
2-dimethylaminoethyl N-(p-tolylmethyl)carbamodithioate
CID 3008021
2-(Diethylamino)ethyl 4-methylbenzyldithiocarbamate
CID 3008022
2-dimethylaminoethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
CID 3008025
2-diethylaminoethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
CID 3008026
methyl N-[(4-fluorophenyl)methyl]carbamodithioate
CID 3725528
N-[(4-fluorophenyl)methyl]-1-methylsulfanylethanamine
CID 17949310

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide (CID 112659823) is 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide is CSCCN(C)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is RNUAWQYVPFWKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S2/c1-15(5-6-17-2)8-10-7-9(12(14)16)3-4-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16).
What are the key properties of 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 272.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 112659823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).