(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate

C12H14ClFN2S — CID 2805960

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate
SMILES[H]/N=C(\C=CN(C)C)SCc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2S/c1-16(2)7-6-12(15)17-8-9-10(13)4-3-5-11(9)14/h3-7,15H,8H2,1-2H3/b7-6?,15-12+
InChIKeyGFSPGZXFKXAKKI-JTODYINNSA-N
MW272.78 g/mol
LogP3.76
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate

(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate (PubChem CID 2805960) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate
PubChem CID2805960
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate
SMILES[H]/N=C(\C=CN(C)C)SCc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2S/c1-16(2)7-6-12(15)17-8-9-10(13)4-3-5-11(9)14/h3-7,15H,8H2,1-2H3/b7-6?,15-12+
InChIKeyGFSPGZXFKXAKKI-JTODYINNSA-N
XLogP3.76
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate 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-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815
1-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methylhydrazine
CID 82282557
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(2-chloro-6-fluorophenyl)methyl N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 2804919
(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 135520634
(2-chloro-6-fluorophenyl)methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 135952620
2-(2,6-dichlorophenyl)-N,N-dimethylethanimidamide
CID 63179561
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
(E)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176380
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
CID 46246067

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate (CID 2805960) is (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate is [H]/N=C(\C=CN(C)C)SCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate?
The InChIKey is GFSPGZXFKXAKKI-JTODYINNSA-N. The full InChI is InChI=1S/C12H14ClFN2S/c1-16(2)7-6-12(15)17-8-9-10(13)4-3-5-11(9)14/h3-7,15H,8H2,1-2H3/b7-6?,15-12+.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate?
(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate has a molecular weight of 272.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate is sourced from PubChem (CID 2805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).