N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine

C13H23NS — CID 178104518

IUPACN-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine
SMILESC=S1CCC(N(C)CC#CC(C)C)CC1
InChIInChI=1S/C13H23NS/c1-12(2)6-5-9-14(3)13-7-10-15(4)11-8-13/h12-13H,4,7-11H2,1-3H3
InChIKeyRMWWKSYJTKFODH-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.44
Rot. Bonds2

About N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine

N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine (PubChem CID 178104518) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine.

Molecular Properties

Compound NameN-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine
PubChem CID178104518
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine
SMILESC=S1CCC(N(C)CC#CC(C)C)CC1
InChIInChI=1S/C13H23NS/c1-12(2)6-5-9-14(3)13-7-10-15(4)11-8-13/h12-13H,4,7-11H2,1-3H3
InChIKeyRMWWKSYJTKFODH-UHFFFAOYSA-N
XLogP2.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The IUPAC name of N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine (CID 178104518) is N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine.
What is the SMILES notation for N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The canonical SMILES for N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine is C=S1CCC(N(C)CC#CC(C)C)CC1.
What is the InChIKey of N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The InChIKey is RMWWKSYJTKFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-12(2)6-5-9-14(3)13-7-10-15(4)11-8-13/h12-13H,4,7-11H2,1-3H3.
What are the key properties of N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine has a molecular weight of 225.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylidene-N-(4-methylpent-2-ynyl)thian-4-amine is sourced from PubChem (CID 178104518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).