[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea

C14H20BN3O2S — CID 168534180

IUPAC[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
SMILESCC1(C)OB(c2ccccc2C=NNC(N)=S)OC1(C)C
InChIInChI=1S/C14H20BN3O2S/c1-13(2)14(3,4)20-15(19-13)11-8-6-5-7-10(11)9-17-18-12(16)21/h5-9H,1-4H3,(H3,16,18,21)
InChIKeyKNOIOUWRPYIMGY-UHFFFAOYSA-N
MW305.21 g/mol
LogP1.15
Rot. Bonds3

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

[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea (PubChem CID 168534180) has the molecular formula C14H20BN3O2S and a molecular weight of 305.21 g/mol. Its IUPAC name is [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
PubChem CID168534180
Molecular FormulaC14H20BN3O2S
Molecular Weight305.21 g/mol
Exact Mass305.14
IUPAC Name[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
SMILESCC1(C)OB(c2ccccc2C=NNC(N)=S)OC1(C)C
InChIInChI=1S/C14H20BN3O2S/c1-13(2)14(3,4)20-15(19-13)11-8-6-5-7-10(11)9-17-18-12(16)21/h5-9H,1-4H3,(H3,16,18,21)
InChIKeyKNOIOUWRPYIMGY-UHFFFAOYSA-N
XLogP1.15
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
CID 168536260
[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
CID 168535084
[[4-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]urea
CID 168533547
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168534939
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593

Frequently Asked Questions

What is the IUPAC name of [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea (CID 168534180) is [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea is CC1(C)OB(c2ccccc2C=NNC(N)=S)OC1(C)C.
What is the InChIKey of [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea?
The InChIKey is KNOIOUWRPYIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O2S/c1-13(2)14(3,4)20-15(19-13)11-8-6-5-7-10(11)9-17-18-12(16)21/h5-9H,1-4H3,(H3,16,18,21).
What are the key properties of [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea?
[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea has a molecular weight of 305.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).