N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine

C14H19Cl2NS — CID 79957805

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
SMILESCC(NC1CCCSC1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NS/c1-9(11-5-6-12(15)13(16)8-11)17-14-4-3-7-18-10(14)2/h5-6,8-10,14,17H,3-4,7H2,1-2H3
InChIKeyCHCGUOLGRLAAOE-UHFFFAOYSA-N
MW304.29 g/mol
LogP4.93
Rot. Bonds3

About N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine

N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine (PubChem CID 79957805) has the molecular formula C14H19Cl2NS and a molecular weight of 304.29 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
PubChem CID79957805
Molecular FormulaC14H19Cl2NS
Molecular Weight304.29 g/mol
Exact Mass303.06
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
SMILESCC(NC1CCCSC1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NS/c1-9(11-5-6-12(15)13(16)8-11)17-14-4-3-7-18-10(14)2/h5-6,8-10,14,17H,3-4,7H2,1-2H3
InChIKeyCHCGUOLGRLAAOE-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-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-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
CID 81353696
2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
CID 81364140
N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
CID 79957461
(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
CID 112739956
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
CID 43394908
N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
2-methyl-N-[(1S)-1-thiophen-2-ylethyl]thian-3-amine
CID 81398612
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107447869
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[1-(3,4-dichlorophenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43223783

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine (CID 79957805) is N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine is CC(NC1CCCSC1C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine?
The InChIKey is CHCGUOLGRLAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NS/c1-9(11-5-6-12(15)13(16)8-11)17-14-4-3-7-18-10(14)2/h5-6,8-10,14,17H,3-4,7H2,1-2H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine?
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine has a molecular weight of 304.29 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine is sourced from PubChem (CID 79957805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).