benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane

C23H28N2O2S — CID 143291301

IUPACbenzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane
SMILESCC.CC1=C(C(=O)OCc2ccccc2)CC(c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C21H22N2O2S.C2H6/c1-14-7-6-10-17(11-14)19-12-18(15(2)22-21(26)23-19)20(24)25-13-16-8-4-3-5-9-16;1-2/h3-11,19H,12-13H2,1-2H3,(H2,22,23,26);1-2H3
InChIKeyKVHOGIPWRLGKQH-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.95
Rot. Bonds4

About benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane

benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane (PubChem CID 143291301) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane
PubChem CID143291301
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Namebenzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane
SMILESCC.CC1=C(C(=O)OCc2ccccc2)CC(c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C21H22N2O2S.C2H6/c1-14-7-6-10-17(11-14)19-12-18(15(2)22-21(26)23-19)20(24)25-13-16-8-4-3-5-9-16;1-2/h3-11,19H,12-13H2,1-2H3,(H2,22,23,26);1-2H3
InChIKeyKVHOGIPWRLGKQH-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane?
The IUPAC name of benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane (CID 143291301) is benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane.
What is the SMILES notation for benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane?
The canonical SMILES for benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane is CC.CC1=C(C(=O)OCc2ccccc2)CC(c2cccc(C)c2)NC(=S)N1.
What is the InChIKey of benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane?
The InChIKey is KVHOGIPWRLGKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S.C2H6/c1-14-7-6-10-17(11-14)19-12-18(15(2)22-21(26)23-19)20(24)25-13-16-8-4-3-5-9-16;1-2/h3-11,19H,12-13H2,1-2H3,(H2,22,23,26);1-2H3.
What are the key properties of benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane?
benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane has a molecular weight of 396.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-methyl-4-(3-methylphenyl)-2-sulfanylidene-1,3,4,5-tetrahydro-1,3-diazepine-6-carboxylate;ethane is sourced from PubChem (CID 143291301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).