4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

C16H15ClN2OS — CID 88750125

IUPAC4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESCC1c2ccccc2CN1NC(=O)C1=CC(=S)C(Cl)C=C1
InChIInChI=1S/C16H15ClN2OS/c1-10-13-5-3-2-4-12(13)9-19(10)18-16(20)11-6-7-14(17)15(21)8-11/h2-8,10,14H,9H2,1H3,(H,18,20)
InChIKeyUXSAOPMYBJNQPL-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.07
Rot. Bonds2

About 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 88750125) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID88750125
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESCC1c2ccccc2CN1NC(=O)C1=CC(=S)C(Cl)C=C1
InChIInChI=1S/C16H15ClN2OS/c1-10-13-5-3-2-4-12(13)9-19(10)18-16(20)11-6-7-14(17)15(21)8-11/h2-8,10,14H,9H2,1H3,(H,18,20)
InChIKeyUXSAOPMYBJNQPL-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (CID 88750125) is 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is CC1c2ccccc2CN1NC(=O)C1=CC(=S)C(Cl)C=C1.
What is the InChIKey of 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is UXSAOPMYBJNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-13-5-3-2-4-12(13)9-19(10)18-16(20)11-6-7-14(17)15(21)8-11/h2-8,10,14H,9H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 318.83 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88750125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).