methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate

C32H39N3O3S2Si — CID 70250784

IUPACmethyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1ccc(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C32H39N3O3S2Si/c1-31(2,41(38,28-12-6-4-7-13-28)29-14-8-5-9-15-29)23-20-26-16-18-27(19-17-26)40(36,37)34-30(39-3)35-25-32(24-33-35)21-10-11-22-32/h4-9,12-19,24,38H,10-11,20-23,25H2,1-3H3
InChIKeyGIEGOOAQWIQYEO-UHFFFAOYSA-N
MW605.90 g/mol
LogP5.42
Rot. Bonds8

About methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate

methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate (PubChem CID 70250784) has the molecular formula C32H39N3O3S2Si and a molecular weight of 605.90 g/mol. Its IUPAC name is methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate
PubChem CID70250784
Molecular FormulaC32H39N3O3S2Si
Molecular Weight605.90 g/mol
Exact Mass605.22
IUPAC Namemethyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1ccc(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C32H39N3O3S2Si/c1-31(2,41(38,28-12-6-4-7-13-28)29-14-8-5-9-15-29)23-20-26-16-18-27(19-17-26)40(36,37)34-30(39-3)35-25-32(24-33-35)21-10-11-22-32/h4-9,12-19,24,38H,10-11,20-23,25H2,1-3H3
InChIKeyGIEGOOAQWIQYEO-UHFFFAOYSA-N
XLogP5.42
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate?
The IUPAC name of methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate (CID 70250784) is methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate.
What is the SMILES notation for methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate?
The canonical SMILES for methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate is CSC(=NS(=O)(=O)c1ccc(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2.
What is the InChIKey of methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate?
The InChIKey is GIEGOOAQWIQYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3S2Si/c1-31(2,41(38,28-12-6-4-7-13-28)29-14-8-5-9-15-29)23-20-26-16-18-27(19-17-26)40(36,37)34-30(39-3)35-25-32(24-33-35)21-10-11-22-32/h4-9,12-19,24,38H,10-11,20-23,25H2,1-3H3.
What are the key properties of methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate?
methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate has a molecular weight of 605.90 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate is sourced from PubChem (CID 70250784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).