2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride

C14H17ClN4OS — CID 70161161

IUPAC2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride
SMILESCc1coc2c1C(=NN=C(N)N)CC(c1cccs1)C2.Cl
InChIInChI=1S/C14H16N4OS.ClH/c1-8-7-19-11-6-9(12-3-2-4-20-12)5-10(13(8)11)17-18-14(15)16;/h2-4,7,9H,5-6H2,1H3,(H4,15,16,18);1H
InChIKeyROZOWEJLIHDRFJ-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.78
Rot. Bonds2

About 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride

2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride (PubChem CID 70161161) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride
PubChem CID70161161
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride
SMILESCc1coc2c1C(=NN=C(N)N)CC(c1cccs1)C2.Cl
InChIInChI=1S/C14H16N4OS.ClH/c1-8-7-19-11-6-9(12-3-2-4-20-12)5-10(13(8)11)17-18-14(15)16;/h2-4,7,9H,5-6H2,1H3,(H4,15,16,18);1H
InChIKeyROZOWEJLIHDRFJ-UHFFFAOYSA-N
XLogP2.78
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinolin-5-one
CID 129364052
2-[(1,3-dimethyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 57093884
2-[[7-(2,3-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57059464
2-[[7-(2-chloro-5-methylphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70163380
1-hydroxy-2-[(Z)-[4-methyl-7-(5-methylthiophen-2-yl)-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 173270708
2-[[7-(2-chloro-5-methylphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57149116
2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine
CID 18317577
[(3S)-5-(2,4-dimethylfuran-3-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 7424590
(4-thiophen-2-ylcyclohexyl)methylurea
CID 155199941
2-methyl-6-thiophen-2-ylpiperidin-3-amine
CID 165483665
cis-(1R,2S)-2-thiophen-2-ylcyclopropan-1-amine
CID 28901769
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride?
The IUPAC name of 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride (CID 70161161) is 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride?
The canonical SMILES for 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride is Cc1coc2c1C(=NN=C(N)N)CC(c1cccs1)C2.Cl.
What is the InChIKey of 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride?
The InChIKey is ROZOWEJLIHDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS.ClH/c1-8-7-19-11-6-9(12-3-2-4-20-12)5-10(13(8)11)17-18-14(15)16;/h2-4,7,9H,5-6H2,1H3,(H4,15,16,18);1H.
What are the key properties of 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride?
2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride has a molecular weight of 324.84 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]guanidine;hydrochloride is sourced from PubChem (CID 70161161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).