N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine

C12H15ClFNOS — CID 113479791

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C12H15ClFNOS/c13-11-2-1-9(7-12(11)14)8-15-10-3-5-17(16)6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyFLCNLMIAKMLTRJ-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.48
Rot. Bonds3

About N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine

N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine (PubChem CID 113479791) has the molecular formula C12H15ClFNOS and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
PubChem CID113479791
Molecular FormulaC12H15ClFNOS
Molecular Weight275.78 g/mol
Exact Mass275.05
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C12H15ClFNOS/c13-11-2-1-9(7-12(11)14)8-15-10-3-5-17(16)6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyFLCNLMIAKMLTRJ-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine
CID 107887459
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
N-[(4-chloro-3-fluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 113243621
1-oxo-N-(thiophen-3-ylmethyl)thian-4-amine
CID 63248071
3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
CID 104665764
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 107897555
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994116
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine (CID 113479791) is N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine is O=S1CCC(NCc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is FLCNLMIAKMLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNOS/c13-11-2-1-9(7-12(11)14)8-15-10-3-5-17(16)6-4-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 275.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 113479791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).