2-N-(3-methylsulfanylbutyl)propane-1,2-diamine

C8H20N2S — CID 103391056

IUPAC2-N-(3-methylsulfanylbutyl)propane-1,2-diamine
SMILESCSC(C)CCNC(C)CN
InChIInChI=1S/C8H20N2S/c1-7(6-9)10-5-4-8(2)11-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyCYLAYBCQBJPLEU-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.06
Rot. Bonds6

About 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine

2-N-(3-methylsulfanylbutyl)propane-1,2-diamine (PubChem CID 103391056) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfanylbutyl)propane-1,2-diamine
PubChem CID103391056
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name2-N-(3-methylsulfanylbutyl)propane-1,2-diamine
SMILESCSC(C)CCNC(C)CN
InChIInChI=1S/C8H20N2S/c1-7(6-9)10-5-4-8(2)11-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyCYLAYBCQBJPLEU-UHFFFAOYSA-N
XLogP1.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[2-(methyldisulfanyl)ethyl]propane-1,2-diamine
CID 130899234
(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
2-N-[2-(methylamino)ethyl]propane-1,2-diamine
CID 91508922
2-amino-N-(3-methylsulfanylbutyl)acetamide
CID 115734039
N-[1-(1-methylcyclopropyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716177
3-(1-aminopropan-2-ylamino)propane-1-thiol
CID 54076736
2-(aminomethyl)-4-methyl-N-(3-methylsulfanylbutyl)pentanamide
CID 115739021
2-N-[2-(3-methylbutoxy)ethyl]propane-1,2-diamine
CID 103389691
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
2-N-(2-triethoxysilylethyl)propane-1,2-diamine
CID 59561197
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2R)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 104867919

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine?
The IUPAC name of 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine (CID 103391056) is 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine is CSC(C)CCNC(C)CN.
What is the InChIKey of 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine?
The InChIKey is CYLAYBCQBJPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-7(6-9)10-5-4-8(2)11-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine?
2-N-(3-methylsulfanylbutyl)propane-1,2-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfanylbutyl)propane-1,2-diamine is sourced from PubChem (CID 103391056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).