N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine

C12H27N3S — CID 79958275

IUPACN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H27N3S/c1-11(2)7-12(8-13,10-16-9-11)14-5-6-15(3)4/h14H,5-10,13H2,1-4H3
InChIKeyCOXQFXZADBNOKU-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.00
Rot. Bonds5

About N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine

N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 79958275) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID79958275
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC NameN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H27N3S/c1-11(2)7-12(8-13,10-16-9-11)14-5-6-15(3)4/h14H,5-10,13H2,1-4H3
InChIKeyCOXQFXZADBNOKU-UHFFFAOYSA-N
XLogP1.00
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 79958275) is N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNC1(CN)CSCC(C)(C)C1.
What is the InChIKey of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is COXQFXZADBNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-11(2)7-12(8-13,10-16-9-11)14-5-6-15(3)4/h14H,5-10,13H2,1-4H3.
What are the key properties of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 245.44 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 79958275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).