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

C13H17Cl2NS — CID 43394908

IUPACN-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NS/c1-9(16-11-4-6-17-7-5-11)10-2-3-12(14)13(15)8-10/h2-3,8-9,11,16H,4-7H2,1H3
InChIKeyRHUPNBNOMFEEAH-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.54
Rot. Bonds3

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

N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine (PubChem CID 43394908) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
PubChem CID43394908
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NS/c1-9(16-11-4-6-17-7-5-11)10-2-3-12(14)13(15)8-10/h2-3,8-9,11,16H,4-7H2,1H3
InChIKeyRHUPNBNOMFEEAH-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107447869
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thian-4-amine
CID 43224338
N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
CID 81359779
N-[1-(4-pyridin-4-ylphenyl)ethyl]thian-4-amine
CID 75428536
N-[1-(3,4-dichlorophenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43223783
3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
N-[1-(3,4-dichlorophenyl)ethyl]-3-methoxycyclobutan-1-amine
CID 113429583
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
CID 79957805
N-[(1R)-1-(4-methoxyphenyl)ethyl]thian-4-amine
CID 81370902

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine (CID 43394908) is N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine is CC(NC1CCSCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine?
The InChIKey is RHUPNBNOMFEEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-9(16-11-4-6-17-7-5-11)10-2-3-12(14)13(15)8-10/h2-3,8-9,11,16H,4-7H2,1H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine?
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine has a molecular weight of 290.26 g/mol, XLogP of 4.54, 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]thian-4-amine is sourced from PubChem (CID 43394908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).