3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide

C16H18N2O2S — CID 62524742

IUPAC3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide
SMILESCc1ccc(CNC(=O)C(Cc2ccccc2)C(N)=S)o1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-13(20-11)10-18-16(19)14(15(17)21)9-12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyHKUXFBHYVWJKRA-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.35
Rot. Bonds6

About 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide (PubChem CID 62524742) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide
PubChem CID62524742
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide
SMILESCc1ccc(CNC(=O)C(Cc2ccccc2)C(N)=S)o1
InChIInChI=1S/C16H18N2O2S/c1-11-7-8-13(20-11)10-18-16(19)14(15(17)21)9-12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyHKUXFBHYVWJKRA-UHFFFAOYSA-N
XLogP2.35
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-[(5-methylfuran-2-yl)methyl]-2-phenylacetamide
CID 55081694
3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
CID 113303782
3-amino-N-[(5-methylfuran-2-yl)methyl]-2-phenylpropanamide
CID 62879092
3-amino-3-hydroxyimino-N-[(5-methylfuran-2-yl)methyl]-2-phenylpropanamide
CID 76975321
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
CID 106237116
3-amino-2-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-3-sulfanylidenepropanamide
CID 62641519
3-amino-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524542
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 781905
2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 63327676
3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 79042897
methyl 2-[(5-methylfuran-2-yl)methoxycarbonylamino]-3-phenylpropanoate
CID 177478576

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide (CID 62524742) is 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide is Cc1ccc(CNC(=O)C(Cc2ccccc2)C(N)=S)o1.
What is the InChIKey of 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide?
The InChIKey is HKUXFBHYVWJKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-7-8-13(20-11)10-18-16(19)14(15(17)21)9-12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide has a molecular weight of 302.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 62524742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).