N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine

C12H16ClNS — CID 106863336

IUPACN-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyBZLQCLIGCFRKED-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.24
Rot. Bonds3

About N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine

N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine (PubChem CID 106863336) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
PubChem CID106863336
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyBZLQCLIGCFRKED-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine 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-bromo-4-methylphenyl)methyl]thiolan-3-amine
CID 103845115
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
N-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 106862708
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
N-[(4-chlorothiophen-3-yl)methyl]thiolan-3-amine
CID 131089862
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
CID 103707744
N-[(2-chloro-4-methylphenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 106862537
3-chloro-4-[(thian-4-ylamino)methyl]benzamide
CID 102665132
5-[(2-chloro-4-methylphenyl)methylamino]piperidin-2-one
CID 106862663

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine (CID 106863336) is N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine is Cc1ccc(CNC2CCSC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine?
The InChIKey is BZLQCLIGCFRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine?
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine has a molecular weight of 241.79 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 106863336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).