N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

C15H20N2O2S — CID 62199395

IUPACN-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc2c(c1)CCO2)C(N)=S
InChIInChI=1S/C15H20N2O2S/c1-3-15(4-2,14(16)20)17-13(18)11-5-6-12-10(9-11)7-8-19-12/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyBGXYYIGGUHYWHT-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.20
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 62199395) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID62199395
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc2c(c1)CCO2)C(N)=S
InChIInChI=1S/C15H20N2O2S/c1-3-15(4-2,14(16)20)17-13(18)11-5-6-12-10(9-11)7-8-19-12/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyBGXYYIGGUHYWHT-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.20
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

N-(1-hydroxy-3-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103946095
2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 61261538
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106253171
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
N-(2-amino-3-ethylpentyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106286086
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65312218

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 62199395) is N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide is CCC(CC)(NC(=O)c1ccc2c(c1)CCO2)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is BGXYYIGGUHYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-15(4-2,14(16)20)17-13(18)11-5-6-12-10(9-11)7-8-19-12/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 292.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 62199395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).