N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

C18H19NO3S — CID 110766710

IUPACN-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CCCS3(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-13-4-6-14(7-5-13)12-19-18(20)16-8-9-17-15(11-16)3-2-10-23(17,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyPBCCGHFDCKOPCD-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.64
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 110766710) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID110766710
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CCCS3(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-13-4-6-14(7-5-13)12-19-18(20)16-8-9-17-15(11-16)3-2-10-23(17,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyPBCCGHFDCKOPCD-UHFFFAOYSA-N
XLogP2.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
CID 110787019
N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766727
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
1-methyl-N-[(4-methylphenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 52986160
1,4-dimethyl-N-[(4-methylphenyl)methyl]-2,3-dioxoquinoxaline-6-carboxamide
CID 6625310

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 110766710) is N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)CCCS3(=O)=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is PBCCGHFDCKOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-4-6-14(7-5-13)12-19-18(20)16-8-9-17-15(11-16)3-2-10-23(17,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,19,20).
What are the key properties of N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 110766710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).