3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine

C12H26N2O2S — CID 62691467

IUPAC3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine
SMILESCC(C)CN(CC(C)C)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H26N2O2S/c1-9(2)5-14(6-10(3)4)12-8-17(15,16)7-11(12)13/h9-12H,5-8,13H2,1-4H3
InChIKeyMZWIKIQJZNGZSU-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.72
Rot. Bonds5

About 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine

3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine (PubChem CID 62691467) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine
PubChem CID62691467
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine
SMILESCC(C)CN(CC(C)C)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H26N2O2S/c1-9(2)5-14(6-10(3)4)12-8-17(15,16)7-11(12)13/h9-12H,5-8,13H2,1-4H3
InChIKeyMZWIKIQJZNGZSU-UHFFFAOYSA-N
XLogP0.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine (CID 62691467) is 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine is CC(C)CN(CC(C)C)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine?
The InChIKey is MZWIKIQJZNGZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-9(2)5-14(6-10(3)4)12-8-17(15,16)7-11(12)13/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine?
3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine has a molecular weight of 262.42 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(2-methylpropyl)-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 62691467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).