3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide

C17H26N2OS — CID 66361177

IUPAC3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCc1ccc2c(c1)CC(CN(CCC(N)=S)CC(C)C)O2
InChIInChI=1S/C17H26N2OS/c1-12(2)10-19(7-6-17(18)21)11-15-9-14-8-13(3)4-5-16(14)20-15/h4-5,8,12,15H,6-7,9-11H2,1-3H3,(H2,18,21)
InChIKeyBRMBLVNXDIVEHJ-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.93
Rot. Bonds7

About 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide (PubChem CID 66361177) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
PubChem CID66361177
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCc1ccc2c(c1)CC(CN(CCC(N)=S)CC(C)C)O2
InChIInChI=1S/C17H26N2OS/c1-12(2)10-19(7-6-17(18)21)11-15-9-14-8-13(3)4-5-16(14)20-15/h4-5,8,12,15H,6-7,9-11H2,1-3H3,(H2,18,21)
InChIKeyBRMBLVNXDIVEHJ-UHFFFAOYSA-N
XLogP2.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.93
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

3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide
CID 66365908
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
CID 66364514
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 66363383
2-N,2-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 66361139
N,N'-diethyl-N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66360803
2,2-dimethyl-N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-propylpropane-1,3-diamine
CID 79665281
4-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)pentan-2-amine
CID 66394102
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
2-[2-methoxyethyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66362363
3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile
CID 66362900

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide (CID 66361177) is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide is Cc1ccc2c(c1)CC(CN(CCC(N)=S)CC(C)C)O2.
What is the InChIKey of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The InChIKey is BRMBLVNXDIVEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)10-19(7-6-17(18)21)11-15-9-14-8-13(3)4-5-16(14)20-15/h4-5,8,12,15H,6-7,9-11H2,1-3H3,(H2,18,21).
What are the key properties of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide has a molecular weight of 306.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 66361177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).