3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide

C17H17ClN2S — CID 102668545

IUPAC3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc3c(c2)CCC3)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c18-16-9-13(17(19)20)4-5-14(16)10-21-15-7-6-11-2-1-3-12(11)8-15/h4-9H,1-3,10H2,(H3,19,20)
InChIKeyXDNJIFKRUVBSCR-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.41
Rot. Bonds4

About 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide

3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 102668545) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID102668545
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc3c(c2)CCC3)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c18-16-9-13(17(19)20)4-5-14(16)10-21-15-7-6-11-2-1-3-12(11)8-15/h4-9H,1-3,10H2,(H3,19,20)
InChIKeyXDNJIFKRUVBSCR-UHFFFAOYSA-N
XLogP4.41
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
3-chloro-4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668600
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 43345183
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide (CID 102668545) is 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccc3c(c2)CCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is XDNJIFKRUVBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-16-9-13(17(19)20)4-5-14(16)10-21-15-7-6-11-2-1-3-12(11)8-15/h4-9H,1-3,10H2,(H3,19,20).
What are the key properties of 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide?
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 316.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 102668545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).