3-(aminomethyl)-N-benzyl-N-methylthian-3-amine

C14H22N2S — CID 62871840

IUPAC3-(aminomethyl)-N-benzyl-N-methylthian-3-amine
SMILESCN(Cc1ccccc1)C1(CN)CCCSC1
InChIInChI=1S/C14H22N2S/c1-16(10-13-6-3-2-4-7-13)14(11-15)8-5-9-17-12-14/h2-4,6-7H,5,8-12,15H2,1H3
InChIKeyNMXWCJJHNXGPQH-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.34
Rot. Bonds4

About 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine

3-(aminomethyl)-N-benzyl-N-methylthian-3-amine (PubChem CID 62871840) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-benzyl-N-methylthian-3-amine
PubChem CID62871840
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-(aminomethyl)-N-benzyl-N-methylthian-3-amine
SMILESCN(Cc1ccccc1)C1(CN)CCCSC1
InChIInChI=1S/C14H22N2S/c1-16(10-13-6-3-2-4-7-13)14(11-15)8-5-9-17-12-14/h2-4,6-7H,5,8-12,15H2,1H3
InChIKeyNMXWCJJHNXGPQH-UHFFFAOYSA-N
XLogP2.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine (CID 62871840) is 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine is CN(Cc1ccccc1)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine?
The InChIKey is NMXWCJJHNXGPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-16(10-13-6-3-2-4-7-13)14(11-15)8-5-9-17-12-14/h2-4,6-7H,5,8-12,15H2,1H3.
What are the key properties of 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine?
3-(aminomethyl)-N-benzyl-N-methylthian-3-amine has a molecular weight of 250.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-benzyl-N-methylthian-3-amine is sourced from PubChem (CID 62871840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).