benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C24H30BN3O4S — CID 170813198

IUPACbenzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccccc2NC(N)=S)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BN3O4S/c1-23(2)24(3,4)32-25(31-23)19(14-18-12-8-9-13-20(18)28-21(26)33)15-27-22(29)30-16-17-10-6-5-7-11-17/h5-14H,15-16H2,1-4H3,(H,27,29)(H3,26,28,33)
InChIKeyIBRLAROSQKRBGX-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.28
Rot. Bonds7

About benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813198) has the molecular formula C24H30BN3O4S and a molecular weight of 467.40 g/mol. Its IUPAC name is benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813198
Molecular FormulaC24H30BN3O4S
Molecular Weight467.40 g/mol
Exact Mass467.21
IUPAC Namebenzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccccc2NC(N)=S)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BN3O4S/c1-23(2)24(3,4)32-25(31-23)19(14-18-12-8-9-13-20(18)28-21(26)33)15-27-22(29)30-16-17-10-6-5-7-11-17/h5-14H,15-16H2,1-4H3,(H,27,29)(H3,26,28,33)
InChIKeyIBRLAROSQKRBGX-UHFFFAOYSA-N
XLogP4.28
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(2-anilinophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813677
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(2-chloro-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812456
methyl 3-[2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propanoate
CID 170813584
benzyl N-[3-(2-formyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812715
benzyl N-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813306
benzyl N-[3-(2-formylfuran-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812274
4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
benzyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813456

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813198) is benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccccc2NC(N)=S)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is IBRLAROSQKRBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BN3O4S/c1-23(2)24(3,4)32-25(31-23)19(14-18-12-8-9-13-20(18)28-21(26)33)15-27-22(29)30-16-17-10-6-5-7-11-17/h5-14H,15-16H2,1-4H3,(H,27,29)(H3,26,28,33).
What are the key properties of benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 467.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).