tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate

C24H32N2O4S — CID 168885821

IUPACtert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CC(NCc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26(16-20-12-8-5-9-13-20)22-14-21(17-31(28,29)18-22)25-15-19-10-6-4-7-11-19/h4-13,21-22,25H,14-18H2,1-3H3
InChIKeyFAYYFTLACZTLGW-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate

tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate (PubChem CID 168885821) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate
PubChem CID168885821
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Nametert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CC(NCc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26(16-20-12-8-5-9-13-20)22-14-21(17-31(28,29)18-22)25-15-19-10-6-4-7-11-19/h4-13,21-22,25H,14-18H2,1-3H3
InChIKeyFAYYFTLACZTLGW-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate (CID 168885821) is tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC(NCc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate?
The InChIKey is FAYYFTLACZTLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-24(2,3)30-23(27)26(16-20-12-8-5-9-13-20)22-14-21(17-31(28,29)18-22)25-15-19-10-6-4-7-11-19/h4-13,21-22,25H,14-18H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate?
tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate has a molecular weight of 444.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate is sourced from PubChem (CID 168885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).