4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine

C9H21N3OS — CID 83015052

IUPAC4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine
SMILESCSCCC(CN)NN1CCOCC1
InChIInChI=1S/C9H21N3OS/c1-14-7-2-9(8-10)11-12-3-5-13-6-4-12/h9,11H,2-8,10H2,1H3
InChIKeyIDMQADBNBHAITO-UHFFFAOYSA-N
MW219.35 g/mol
LogP-0.10
Rot. Bonds6

About 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine

4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine (PubChem CID 83015052) has the molecular formula C9H21N3OS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine
PubChem CID83015052
Molecular FormulaC9H21N3OS
Molecular Weight219.35 g/mol
Exact Mass219.14
IUPAC Name4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine
SMILESCSCCC(CN)NN1CCOCC1
InChIInChI=1S/C9H21N3OS/c1-14-7-2-9(8-10)11-12-3-5-13-6-4-12/h9,11H,2-8,10H2,1H3
InChIKeyIDMQADBNBHAITO-UHFFFAOYSA-N
XLogP-0.10
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine (CID 83015052) is 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine is CSCCC(CN)NN1CCOCC1.
What is the InChIKey of 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine?
The InChIKey is IDMQADBNBHAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3OS/c1-14-7-2-9(8-10)11-12-3-5-13-6-4-12/h9,11H,2-8,10H2,1H3.
What are the key properties of 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine?
4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine has a molecular weight of 219.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-N-morpholin-4-ylbutane-1,2-diamine is sourced from PubChem (CID 83015052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).