2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine

C11H19NS2 — CID 106426333

IUPAC2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
SMILESC#CCSCCNC1CCCSC1C
InChIInChI=1S/C11H19NS2/c1-3-7-13-9-6-12-11-5-4-8-14-10(11)2/h1,10-12H,4-9H2,2H3
InChIKeyAXCASOVUJYPMAV-UHFFFAOYSA-N
MW229.41 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine

2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine (PubChem CID 106426333) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
PubChem CID106426333
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
SMILESC#CCSCCNC1CCCSC1C
InChIInChI=1S/C11H19NS2/c1-3-7-13-9-6-12-11-5-4-8-14-10(11)2/h1,10-12H,4-9H2,2H3
InChIKeyAXCASOVUJYPMAV-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-2-methylthian-3-amine
CID 79957686
N'-cyclopropyl-N'-methyl-N-(2-methylthian-3-yl)ethane-1,2-diamine
CID 79956873
tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate
CID 103949273
2-methyl-N-octylthian-3-amine
CID 115567011
N'-(2-methylthian-3-yl)butane-1,4-diamine
CID 79957665
2-methyl-N-(3-piperidin-1-ylpropyl)thian-3-amine
CID 79956996
2-[(2-methylthian-3-yl)amino]ethanesulfonamide
CID 79957817
N-(2-prop-2-ynylsulfanylethyl)oxan-3-amine
CID 115891550
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-[(1-methylpiperidin-2-yl)methyl]thian-3-amine
CID 79957320
ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine (CID 106426333) is 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine is C#CCSCCNC1CCCSC1C.
What is the InChIKey of 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine?
The InChIKey is AXCASOVUJYPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-3-7-13-9-6-12-11-5-4-8-14-10(11)2/h1,10-12H,4-9H2,2H3.
What are the key properties of 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine?
2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine has a molecular weight of 229.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine is sourced from PubChem (CID 106426333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).