N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine

C11H19N3S — CID 145197871

IUPACN-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine
SMILESC=C(C)/N=C1\CCN(SN(C)C)CC1=C
InChIInChI=1S/C11H19N3S/c1-9(2)12-11-6-7-14(8-10(11)3)15-13(4)5/h1,3,6-8H2,2,4-5H3/b12-11+
InChIKeyMTRHNMCCMOQFMK-VAWYXSNFSA-N
MW225.36 g/mol
LogP2.35
Rot. Bonds3

About N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine

N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine (PubChem CID 145197871) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine.

Molecular Properties

Compound NameN-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine
PubChem CID145197871
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC NameN-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine
SMILESC=C(C)/N=C1\CCN(SN(C)C)CC1=C
InChIInChI=1S/C11H19N3S/c1-9(2)12-11-6-7-14(8-10(11)3)15-13(4)5/h1,3,6-8H2,2,4-5H3/b12-11+
InChIKeyMTRHNMCCMOQFMK-VAWYXSNFSA-N
XLogP2.35
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine?
The IUPAC name of N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine (CID 145197871) is N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine.
What is the SMILES notation for N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine?
The canonical SMILES for N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine is C=C(C)/N=C1\CCN(SN(C)C)CC1=C.
What is the InChIKey of N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine?
The InChIKey is MTRHNMCCMOQFMK-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9(2)12-11-6-7-14(8-10(11)3)15-13(4)5/h1,3,6-8H2,2,4-5H3/b12-11+.
What are the key properties of N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine?
N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylidene-4-prop-1-en-2-yliminopiperidin-1-yl)sulfanylmethanamine is sourced from PubChem (CID 145197871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).