N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine

C14H26N4S — CID 134406069

IUPACN-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine
SMILESC=C(C)/N=C/C(=C\C)CN1CCN(SN(C)C)CC1
InChIInChI=1S/C14H26N4S/c1-6-14(11-15-13(2)3)12-17-7-9-18(10-8-17)19-16(4)5/h6,11H,2,7-10,12H2,1,3-5H3/b14-6+,15-11+
InChIKeyXWJVQFJPFMURMZ-XYKVRWSESA-N
MW282.46 g/mol
LogP2.28
Rot. Bonds6

About N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine

N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine (PubChem CID 134406069) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine
PubChem CID134406069
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC NameN-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine
SMILESC=C(C)/N=C/C(=C\C)CN1CCN(SN(C)C)CC1
InChIInChI=1S/C14H26N4S/c1-6-14(11-15-13(2)3)12-17-7-9-18(10-8-17)19-16(4)5/h6,11H,2,7-10,12H2,1,3-5H3/b14-6+,15-11+
InChIKeyXWJVQFJPFMURMZ-XYKVRWSESA-N
XLogP2.28
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine?
The IUPAC name of N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine (CID 134406069) is N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine.
What is the SMILES notation for N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine?
The canonical SMILES for N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine is C=C(C)/N=C/C(=C\C)CN1CCN(SN(C)C)CC1.
What is the InChIKey of N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine?
The InChIKey is XWJVQFJPFMURMZ-XYKVRWSESA-N. The full InChI is InChI=1S/C14H26N4S/c1-6-14(11-15-13(2)3)12-17-7-9-18(10-8-17)19-16(4)5/h6,11H,2,7-10,12H2,1,3-5H3/b14-6+,15-11+.
What are the key properties of N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine?
N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine has a molecular weight of 282.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(Z)-2-(prop-1-en-2-yliminomethyl)but-2-enyl]piperazin-1-yl]sulfanylmethanamine is sourced from PubChem (CID 134406069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).