4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide

C18H16N4S — CID 3010571

IUPAC4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3cc(C4=NCCN4)ccc3s2)cc1
InChIInChI=1S/C18H16N4S/c19-17(20)12-3-1-11(2-4-12)16-10-14-9-13(5-6-15(14)23-16)18-21-7-8-22-18/h1-6,9-10H,7-8H2,(H3,19,20)(H,21,22)
InChIKeyDMEOCTNJEXNAIT-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.20
Rot. Bonds3

About 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide

4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide (PubChem CID 3010571) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide
PubChem CID3010571
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3cc(C4=NCCN4)ccc3s2)cc1
InChIInChI=1S/C18H16N4S/c19-17(20)12-3-1-11(2-4-12)16-10-14-9-13(5-6-15(14)23-16)18-21-7-8-22-18/h1-6,9-10H,7-8H2,(H3,19,20)(H,21,22)
InChIKeyDMEOCTNJEXNAIT-UHFFFAOYSA-N
XLogP3.20
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide (CID 3010571) is 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cc3cc(C4=NCCN4)ccc3s2)cc1.
What is the InChIKey of 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide?
The InChIKey is DMEOCTNJEXNAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c19-17(20)12-3-1-11(2-4-12)16-10-14-9-13(5-6-15(14)23-16)18-21-7-8-22-18/h1-6,9-10H,7-8H2,(H3,19,20)(H,21,22).
What are the key properties of 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide?
4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide has a molecular weight of 320.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]benzenecarboximidamide is sourced from PubChem (CID 3010571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).