N-but-3-ynyl-2-methylthian-3-amine

C10H17NS — CID 79957686

IUPACN-but-3-ynyl-2-methylthian-3-amine
SMILESC#CCCNC1CCCSC1C
InChIInChI=1S/C10H17NS/c1-3-4-7-11-10-6-5-8-12-9(10)2/h1,9-11H,4-8H2,2H3
InChIKeyKHPKICZFICKNDB-UHFFFAOYSA-N
MW183.32 g/mol
LogP1.88
Rot. Bonds3

About N-but-3-ynyl-2-methylthian-3-amine

N-but-3-ynyl-2-methylthian-3-amine (PubChem CID 79957686) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N-but-3-ynyl-2-methylthian-3-amine.

Molecular Properties

Compound NameN-but-3-ynyl-2-methylthian-3-amine
PubChem CID79957686
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN-but-3-ynyl-2-methylthian-3-amine
SMILESC#CCCNC1CCCSC1C
InChIInChI=1S/C10H17NS/c1-3-4-7-11-10-6-5-8-12-9(10)2/h1,9-11H,4-8H2,2H3
InChIKeyKHPKICZFICKNDB-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
CID 106426333
2-[(2-methylthian-3-yl)amino]ethanesulfonamide
CID 79957817
trans-(1R,2R)-2-(but-3-ynylamino)cyclohexan-1-ol
CID 102731273
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
N'-cyclopropyl-N'-methyl-N-(2-methylthian-3-yl)ethane-1,2-diamine
CID 79956873
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-(4-propan-2-yloxybutyl)thian-3-amine
CID 106007631
N-[2-(azepan-1-yl)ethyl]-2-methylthiolan-3-amine
CID 102671482
2-methyl-N-pent-1-yn-3-ylthian-3-amine
CID 106224949

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-methylthian-3-amine?
The IUPAC name of N-but-3-ynyl-2-methylthian-3-amine (CID 79957686) is N-but-3-ynyl-2-methylthian-3-amine.
What is the SMILES notation for N-but-3-ynyl-2-methylthian-3-amine?
The canonical SMILES for N-but-3-ynyl-2-methylthian-3-amine is C#CCCNC1CCCSC1C.
What is the InChIKey of N-but-3-ynyl-2-methylthian-3-amine?
The InChIKey is KHPKICZFICKNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-4-7-11-10-6-5-8-12-9(10)2/h1,9-11H,4-8H2,2H3.
What are the key properties of N-but-3-ynyl-2-methylthian-3-amine?
N-but-3-ynyl-2-methylthian-3-amine has a molecular weight of 183.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-methylthian-3-amine is sourced from PubChem (CID 79957686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).