N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid

C22H28F2N2O2S2 — CID 142934485

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid
SMILESC=C(CN(Cc1cccc(CN)c1)Cc1cccs1)S/C=C\C.CC(F)(F)C(=O)O
InChIInChI=1S/C19H24N2S2.C3H4F2O2/c1-3-9-22-16(2)13-21(15-19-8-5-10-23-19)14-18-7-4-6-17(11-18)12-20;1-3(4,5)2(6)7/h3-11H,2,12-15,20H2,1H3;1H3,(H,6,7)/b9-3-;
InChIKeyOKOULRLFQDQDHE-WPUSIDMCSA-N
MW454.61 g/mol
LogP5.72
Rot. Bonds10

About N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid

N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid (PubChem CID 142934485) has the molecular formula C22H28F2N2O2S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid
PubChem CID142934485
Molecular FormulaC22H28F2N2O2S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid
SMILESC=C(CN(Cc1cccc(CN)c1)Cc1cccs1)S/C=C\C.CC(F)(F)C(=O)O
InChIInChI=1S/C19H24N2S2.C3H4F2O2/c1-3-9-22-16(2)13-21(15-19-8-5-10-23-19)14-18-7-4-6-17(11-18)12-20;1-3(4,5)2(6)7/h3-11H,2,12-15,20H2,1H3;1H3,(H,6,7)/b9-3-;
InChIKeyOKOULRLFQDQDHE-WPUSIDMCSA-N
XLogP5.72
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid (CID 142934485) is N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid is C=C(CN(Cc1cccc(CN)c1)Cc1cccs1)S/C=C\C.CC(F)(F)C(=O)O.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid?
The InChIKey is OKOULRLFQDQDHE-WPUSIDMCSA-N. The full InChI is InChI=1S/C19H24N2S2.C3H4F2O2/c1-3-9-22-16(2)13-21(15-19-8-5-10-23-19)14-18-7-4-6-17(11-18)12-20;1-3(4,5)2(6)7/h3-11H,2,12-15,20H2,1H3;1H3,(H,6,7)/b9-3-;.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid?
N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid has a molecular weight of 454.61 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid is sourced from PubChem (CID 142934485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).