N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine

C17H28N2S — CID 79956755

IUPACN-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine
SMILESCCN(CC)Cc1ccccc1NC1CCCSC1C
InChIInChI=1S/C17H28N2S/c1-4-19(5-2)13-15-9-6-7-10-17(15)18-16-11-8-12-20-14(16)3/h6-7,9-10,14,16,18H,4-5,8,11-13H2,1-3H3
InChIKeyKSJINAWWFJBWOO-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine

N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine (PubChem CID 79956755) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine
PubChem CID79956755
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine
SMILESCCN(CC)Cc1ccccc1NC1CCCSC1C
InChIInChI=1S/C17H28N2S/c1-4-19(5-2)13-15-9-6-7-10-17(15)18-16-11-8-12-20-14(16)3/h6-7,9-10,14,16,18H,4-5,8,11-13H2,1-3H3
InChIKeyKSJINAWWFJBWOO-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine?
The IUPAC name of N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine (CID 79956755) is N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine?
The canonical SMILES for N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine is CCN(CC)Cc1ccccc1NC1CCCSC1C.
What is the InChIKey of N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine?
The InChIKey is KSJINAWWFJBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-4-19(5-2)13-15-9-6-7-10-17(15)18-16-11-8-12-20-14(16)3/h6-7,9-10,14,16,18H,4-5,8,11-13H2,1-3H3.
What are the key properties of N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine?
N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine has a molecular weight of 292.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylaminomethyl)phenyl]-2-methylthian-3-amine is sourced from PubChem (CID 79956755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).