N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide

C17H16N2S2 — CID 56693253

IUPACN-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCc1ccc(/N=C(\N=C2SCCS2)c2ccccc2)cc1
InChIInChI=1S/C17H16N2S2/c1-13-7-9-15(10-8-13)18-16(14-5-3-2-4-6-14)19-17-20-11-12-21-17/h2-10H,11-12H2,1H3/b18-16-
InChIKeyUPBGRXRFTXBWSS-VLGSPTGOSA-N
MW312.46 g/mol
LogP4.91
Rot. Bonds2

About N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide

N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide (PubChem CID 56693253) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide
PubChem CID56693253
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC NameN-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCc1ccc(/N=C(\N=C2SCCS2)c2ccccc2)cc1
InChIInChI=1S/C17H16N2S2/c1-13-7-9-15(10-8-13)18-16(14-5-3-2-4-6-14)19-17-20-11-12-21-17/h2-10H,11-12H2,1H3/b18-16-
InChIKeyUPBGRXRFTXBWSS-VLGSPTGOSA-N
XLogP4.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide?
The IUPAC name of N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide (CID 56693253) is N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide.
What is the SMILES notation for N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide?
The canonical SMILES for N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide is Cc1ccc(/N=C(\N=C2SCCS2)c2ccccc2)cc1.
What is the InChIKey of N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide?
The InChIKey is UPBGRXRFTXBWSS-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-13-7-9-15(10-8-13)18-16(14-5-3-2-4-6-14)19-17-20-11-12-21-17/h2-10H,11-12H2,1H3/b18-16-.
What are the key properties of N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide?
N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide has a molecular weight of 312.46 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide is sourced from PubChem (CID 56693253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).