N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide

C12H12N2O2S — CID 20691246

IUPACN-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C12H12N2O2S/c1-7-5-9-6-10(3-4-11(9)16-7)14-12(17)13-8(2)15/h3-6H,1-2H3,(H2,13,14,15,17)
InChIKeyYPMGWAKVLHFGIU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.57
Rot. Bonds1

About N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide

N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide (PubChem CID 20691246) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide
PubChem CID20691246
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C12H12N2O2S/c1-7-5-9-6-10(3-4-11(9)16-7)14-12(17)13-8(2)15/h3-6H,1-2H3,(H2,13,14,15,17)
InChIKeyYPMGWAKVLHFGIU-UHFFFAOYSA-N
XLogP2.57
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.57
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

methyl N-(2-methyl-1-benzofuran-5-yl)carbamate
CID 154667051
1-(2-methyl-1-benzofuran-5-yl)-3-(5-methyl-1,3-thiazol-2-yl)thiourea
CID 20690533
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
CID 72920823
(2-methyl-1-benzofuran-5-yl)hydrazine
CID 45122640
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
CID 131940697
N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
CID 72870610
2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
CID 953736
2-methyl-N-(2-methyl-1-benzofuran-5-yl)-2-morpholin-4-ylpropanamide
CID 131905130
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59969976

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide?
The IUPAC name of N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide (CID 20691246) is N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide?
The canonical SMILES for N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc2oc(C)cc2c1.
What is the InChIKey of N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide?
The InChIKey is YPMGWAKVLHFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-5-9-6-10(3-4-11(9)16-7)14-12(17)13-8(2)15/h3-6H,1-2H3,(H2,13,14,15,17).
What are the key properties of N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide?
N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide has a molecular weight of 248.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide is sourced from PubChem (CID 20691246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).