4-methylsulfanyl-2-N-propylbutane-1,2-diamine

C8H20N2S — CID 62065657

IUPAC4-methylsulfanyl-2-N-propylbutane-1,2-diamine
SMILESCCCNC(CN)CCSC
InChIInChI=1S/C8H20N2S/c1-3-5-10-8(7-9)4-6-11-2/h8,10H,3-7,9H2,1-2H3
InChIKeyZNTZZZLYZGQAGW-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.07
Rot. Bonds7

About 4-methylsulfanyl-2-N-propylbutane-1,2-diamine

4-methylsulfanyl-2-N-propylbutane-1,2-diamine (PubChem CID 62065657) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 4-methylsulfanyl-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-2-N-propylbutane-1,2-diamine
PubChem CID62065657
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name4-methylsulfanyl-2-N-propylbutane-1,2-diamine
SMILESCCCNC(CN)CCSC
InChIInChI=1S/C8H20N2S/c1-3-5-10-8(7-9)4-6-11-2/h8,10H,3-7,9H2,1-2H3
InChIKeyZNTZZZLYZGQAGW-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
CID 65382385
2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 62065687
5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine
CID 105163897
1-cyclohexyl-4-methylsulfanyl-N-propylbutan-2-amine
CID 105135576
2-[(1-amino-4-ethylsulfanylbutan-2-yl)amino]ethanol
CID 116504150
1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105151870
3-N-propylhexane-1,3-diamine
CID 88724695
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
1-(3,4-dimethylphenyl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105109535
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 103088956
5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
CID 103088918
4,4-dimethoxy-2-N-propylbutane-1,2-diamine
CID 66268239

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-2-N-propylbutane-1,2-diamine (CID 62065657) is 4-methylsulfanyl-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-2-N-propylbutane-1,2-diamine is CCCNC(CN)CCSC.
What is the InChIKey of 4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The InChIKey is ZNTZZZLYZGQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-3-5-10-8(7-9)4-6-11-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
4-methylsulfanyl-2-N-propylbutane-1,2-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 62065657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).