tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate

C32H52N2O2SSn — CID 20817956

IUPACtert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(Sc2ccccc2CN(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H25N2O2S.3C4H9.Sn/c1-20(2,3)24-19(23)21-16-11-7-9-13-18(16)25-17-12-8-6-10-15(17)14-22(4)5;3*1-3-4-2;/h6,8-13H,14H2,1-5H3,(H,21,23);3*1,3-4H2,2H3;
InChIKeyPIZJFHNOULTRQU-UHFFFAOYSA-N
MW647.56 g/mol
LogP9.30
Rot. Bonds15

About tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate

tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate (PubChem CID 20817956) has the molecular formula C32H52N2O2SSn and a molecular weight of 647.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate
PubChem CID20817956
Molecular FormulaC32H52N2O2SSn
Molecular Weight647.56 g/mol
Exact Mass648.28
IUPAC Nametert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(Sc2ccccc2CN(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H25N2O2S.3C4H9.Sn/c1-20(2,3)24-19(23)21-16-11-7-9-13-18(16)25-17-12-8-6-10-15(17)14-22(4)5;3*1-3-4-2;/h6,8-13H,14H2,1-5H3,(H,21,23);3*1,3-4H2,2H3;
InChIKeyPIZJFHNOULTRQU-UHFFFAOYSA-N
XLogP9.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.56
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate (CID 20817956) is tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate is CCCC[Sn](CCCC)(CCCC)c1ccc(Sc2ccccc2CN(C)C)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate?
The InChIKey is PIZJFHNOULTRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2S.3C4H9.Sn/c1-20(2,3)24-19(23)21-16-11-7-9-13-18(16)25-17-12-8-6-10-15(17)14-22(4)5;3*1-3-4-2;/h6,8-13H,14H2,1-5H3,(H,21,23);3*1,3-4H2,2H3;.
What are the key properties of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate?
tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate has a molecular weight of 647.56 g/mol, XLogP of 9.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-tributylstannylphenyl]carbamate is sourced from PubChem (CID 20817956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).