1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine

C12H29N3S — CID 138644624

IUPAC1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine
SMILESCNCCN(C)CC(CCSC(C)C)NC
InChIInChI=1S/C12H29N3S/c1-11(2)16-9-6-12(14-4)10-15(5)8-7-13-3/h11-14H,6-10H2,1-5H3
InChIKeyJNHDVKGBVHSFFI-UHFFFAOYSA-N
MW247.45 g/mol
LogP1.26
Rot. Bonds10

About 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine

1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine (PubChem CID 138644624) has the molecular formula C12H29N3S and a molecular weight of 247.45 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine
PubChem CID138644624
Molecular FormulaC12H29N3S
Molecular Weight247.45 g/mol
Exact Mass247.21
IUPAC Name1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine
SMILESCNCCN(C)CC(CCSC(C)C)NC
InChIInChI=1S/C12H29N3S/c1-11(2)16-9-6-12(14-4)10-15(5)8-7-13-3/h11-14H,6-10H2,1-5H3
InChIKeyJNHDVKGBVHSFFI-UHFFFAOYSA-N
XLogP1.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine?
The IUPAC name of 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine (CID 138644624) is 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine?
The canonical SMILES for 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine is CNCCN(C)CC(CCSC(C)C)NC.
What is the InChIKey of 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine?
The InChIKey is JNHDVKGBVHSFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3S/c1-11(2)16-9-6-12(14-4)10-15(5)8-7-13-3/h11-14H,6-10H2,1-5H3.
What are the key properties of 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine?
1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine has a molecular weight of 247.45 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 138644624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).