N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine

C12H27N3S — CID 63695522

IUPACN'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)C1(CN)CCCSC1
InChIInChI=1S/C12H27N3S/c1-14(2)7-5-8-15(3)12(10-13)6-4-9-16-11-12/h4-11,13H2,1-3H3
InChIKeyKXZPCTXLWAXGOM-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.09
Rot. Bonds6

About N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63695522) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63695522
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC NameN'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)C1(CN)CCCSC1
InChIInChI=1S/C12H27N3S/c1-14(2)7-5-8-15(3)12(10-13)6-4-9-16-11-12/h4-11,13H2,1-3H3
InChIKeyKXZPCTXLWAXGOM-UHFFFAOYSA-N
XLogP1.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63695522) is N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)C1(CN)CCCSC1.
What is the InChIKey of N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is KXZPCTXLWAXGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-14(2)7-5-8-15(3)12(10-13)6-4-9-16-11-12/h4-11,13H2,1-3H3.
What are the key properties of N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 245.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)thian-3-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63695522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).