3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide

C16H18N2O2S — CID 62877910

IUPAC3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1occc1CN(C)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-11-13(8-9-20-11)10-18(2)16(19)14(15(17)21)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H2,17,21)
InChIKeyXFDSXCHEXVDKON-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.62
Rot. Bonds5

About 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62877910) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62877910
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1occc1CN(C)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-11-13(8-9-20-11)10-18(2)16(19)14(15(17)21)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H2,17,21)
InChIKeyXFDSXCHEXVDKON-UHFFFAOYSA-N
XLogP2.62
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenylacetamide
CID 61426697
2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107024425
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211
3-amino-N-methyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877738
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-phenylacetic acid
CID 61426935
3-chloro-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 62729105
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
CID 62878442
2-[2-(aminomethyl)phenyl]-N-methyl-N-[(2-methylfuran-3-yl)methyl]acetamide
CID 81322313
2-amino-4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 62477479
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanol
CID 61371435
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide (CID 62877910) is 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide is Cc1occc1CN(C)C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is XFDSXCHEXVDKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-13(8-9-20-11)10-18(2)16(19)14(15(17)21)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H2,17,21).
What are the key properties of 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 302.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62877910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).