1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C20H25BN2O3S — CID 162476624

IUPAC1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCSc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H25BN2O3S/c1-19(2)20(3,4)26-21(25-19)14-6-8-15(9-7-14)22-18(24)23-16-10-12-17(27-5)13-11-16/h6-13H,1-5H3,(H2,22,23,24)
InChIKeyYUAJMHSVBNYCBF-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.35
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 162476624) has the molecular formula C20H25BN2O3S and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
PubChem CID162476624
Molecular FormulaC20H25BN2O3S
Molecular Weight384.31 g/mol
Exact Mass384.17
IUPAC Name1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILESCSc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H25BN2O3S/c1-19(2)20(3,4)26-21(25-19)14-6-8-15(9-7-14)22-18(24)23-16-10-12-17(27-5)13-11-16/h6-13H,1-5H3,(H2,22,23,24)
InChIKeyYUAJMHSVBNYCBF-UHFFFAOYSA-N
XLogP4.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 163635299
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 163503565
N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
CID 66686958
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
CID 156646562
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 162476624) is 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CSc1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
The InChIKey is YUAJMHSVBNYCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O3S/c1-19(2)20(3,4)26-21(25-19)14-6-8-15(9-7-14)22-18(24)23-16-10-12-17(27-5)13-11-16/h6-13H,1-5H3,(H2,22,23,24).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 384.31 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 162476624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).