N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

C22H27N3O2S — CID 131929446

IUPACN-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nc2ccccc2n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O2S/c1-3-24(19-12-13-28(26,27)16-19)15-22-23-20-6-4-5-7-21(20)25(22)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyWJPWCKGCNPQGAN-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds6

About N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 131929446) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID131929446
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nc2ccccc2n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O2S/c1-3-24(19-12-13-28(26,27)16-19)15-22-23-20-6-4-5-7-21(20)25(22)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyWJPWCKGCNPQGAN-UHFFFAOYSA-N
XLogP3.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (CID 131929446) is N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is CCN(Cc1nc2ccccc2n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WJPWCKGCNPQGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-24(19-12-13-28(26,27)16-19)15-22-23-20-6-4-5-7-21(20)25(22)14-18-10-8-17(2)9-11-18/h4-11,19H,3,12-16H2,1-2H3.
What are the key properties of N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 397.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 131929446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).