N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine

C12H27N3O2S — CID 65385474

IUPACN-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-3-15(4-2)8-7-14-12(11-13)5-9-18(16,17)10-6-12/h14H,3-11,13H2,1-2H3
InChIKeyKHJOLOHOOKZJTC-UHFFFAOYSA-N
MW277.43 g/mol
LogP-0.18
Rot. Bonds7

About N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine

N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 65385474) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID65385474
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-3-15(4-2)8-7-14-12(11-13)5-9-18(16,17)10-6-12/h14H,3-11,13H2,1-2H3
InChIKeyKHJOLOHOOKZJTC-UHFFFAOYSA-N
XLogP-0.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine (CID 65385474) is N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is KHJOLOHOOKZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-3-15(4-2)8-7-14-12(11-13)5-9-18(16,17)10-6-12/h14H,3-11,13H2,1-2H3.
What are the key properties of N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 277.43 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 65385474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).