1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine

C13H27N3S — CID 81465045

IUPAC1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C2(CN)CCSCC2)CC1N(C)C
InChIInChI=1S/C13H27N3S/c1-11-8-16(9-12(11)15(2)3)13(10-14)4-6-17-7-5-13/h11-12H,4-10,14H2,1-3H3
InChIKeyKHMAMXBSCIYGGT-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.09
Rot. Bonds3

About 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine

1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81465045) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81465045
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C2(CN)CCSCC2)CC1N(C)C
InChIInChI=1S/C13H27N3S/c1-11-8-16(9-12(11)15(2)3)13(10-14)4-6-17-7-5-13/h11-12H,4-10,14H2,1-3H3
InChIKeyKHMAMXBSCIYGGT-UHFFFAOYSA-N
XLogP1.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81465045) is 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(C2(CN)CCSCC2)CC1N(C)C.
What is the InChIKey of 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is KHMAMXBSCIYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-11-8-16(9-12(11)15(2)3)13(10-14)4-6-17-7-5-13/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 257.45 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)thian-4-yl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81465045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).