N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide

C13H14N2O2S — CID 55012612

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NC(C)C(N)=S)cc2c1
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-10-9(5-7)6-11(17-10)13(16)15-8(2)12(14)18/h3-6,8H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyPOSAVCRYNSECJS-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.15
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 55012612) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
PubChem CID55012612
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NC(C)C(N)=S)cc2c1
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-10-9(5-7)6-11(17-10)13(16)15-8(2)12(14)18/h3-6,8H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyPOSAVCRYNSECJS-UHFFFAOYSA-N
XLogP2.15
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.15
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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
CID 61496788
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 55101977
N-(2-carbamothioylcyclopentyl)-5-methyl-1-benzofuran-2-carboxamide
CID 62955877
N-(1-amino-4,4-dimethylpentan-3-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106357184
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106184484
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 119063541

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide (CID 55012612) is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NC(C)C(N)=S)cc2c1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is POSAVCRYNSECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-3-4-10-9(5-7)6-11(17-10)13(16)15-8(2)12(14)18/h3-6,8H,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 262.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55012612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).