N'-(2-methylthian-3-yl)butane-1,4-diamine

C10H22N2S — CID 79957665

IUPACN'-(2-methylthian-3-yl)butane-1,4-diamine
SMILESCC1SCCCC1NCCCCN
InChIInChI=1S/C10H22N2S/c1-9-10(5-4-8-13-9)12-7-3-2-6-11/h9-10,12H,2-8,11H2,1H3
InChIKeyOHRBBAAQIDNANF-UHFFFAOYSA-N
MW202.37 g/mol
LogP1.60
Rot. Bonds5

About N'-(2-methylthian-3-yl)butane-1,4-diamine

N'-(2-methylthian-3-yl)butane-1,4-diamine (PubChem CID 79957665) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is N'-(2-methylthian-3-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2-methylthian-3-yl)butane-1,4-diamine
PubChem CID79957665
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC NameN'-(2-methylthian-3-yl)butane-1,4-diamine
SMILESCC1SCCCC1NCCCCN
InChIInChI=1S/C10H22N2S/c1-9-10(5-4-8-13-9)12-7-3-2-6-11/h9-10,12H,2-8,11H2,1H3
InChIKeyOHRBBAAQIDNANF-UHFFFAOYSA-N
XLogP1.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-octylthian-3-amine
CID 115567011
2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine
CID 106007631
2-methyl-N-(3-piperidin-1-ylpropyl)thian-3-amine
CID 79956996
2-[(2-methylthian-3-yl)amino]ethanesulfonamide
CID 79957817
N-but-3-ynyl-2-methylthian-3-amine
CID 79957686
1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine
CID 134587942
N',N'-dimethyl-N-(2-methylthiolan-3-yl)butane-1,4-diamine
CID 102671776
N'-cyclopropyl-N'-methyl-N-(2-methylthian-3-yl)ethane-1,2-diamine
CID 79956873
N'-(2-methylcyclopropyl)heptane-1,7-diamine
CID 62409211
2-methyl-N-prop-2-enylthian-3-amine
CID 79957259
2-methyl-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
CID 79957673
2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
CID 106426333

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylthian-3-yl)butane-1,4-diamine?
The IUPAC name of N'-(2-methylthian-3-yl)butane-1,4-diamine (CID 79957665) is N'-(2-methylthian-3-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(2-methylthian-3-yl)butane-1,4-diamine?
The canonical SMILES for N'-(2-methylthian-3-yl)butane-1,4-diamine is CC1SCCCC1NCCCCN.
What is the InChIKey of N'-(2-methylthian-3-yl)butane-1,4-diamine?
The InChIKey is OHRBBAAQIDNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-9-10(5-4-8-13-9)12-7-3-2-6-11/h9-10,12H,2-8,11H2,1H3.
What are the key properties of N'-(2-methylthian-3-yl)butane-1,4-diamine?
N'-(2-methylthian-3-yl)butane-1,4-diamine has a molecular weight of 202.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylthian-3-yl)butane-1,4-diamine is sourced from PubChem (CID 79957665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).