[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid

C9H12BN3O2S — CID 168534349

IUPAC[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C=NNC(N)=S)ccc1B(O)O
InChIInChI=1S/C9H12BN3O2S/c1-6-4-7(5-12-13-9(11)16)2-3-8(6)10(14)15/h2-5,14-15H,1H3,(H3,11,13,16)
InChIKeyHOAKIGRQQXJPID-UHFFFAOYSA-N
MW237.09 g/mol
LogP-1.16
Rot. Bonds3

About [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid

[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid (PubChem CID 168534349) has the molecular formula C9H12BN3O2S and a molecular weight of 237.09 g/mol. Its IUPAC name is [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
PubChem CID168534349
Molecular FormulaC9H12BN3O2S
Molecular Weight237.09 g/mol
Exact Mass237.07
IUPAC Name[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C=NNC(N)=S)ccc1B(O)O
InChIInChI=1S/C9H12BN3O2S/c1-6-4-7(5-12-13-9(11)16)2-3-8(6)10(14)15/h2-5,14-15H,1H3,(H3,11,13,16)
InChIKeyHOAKIGRQQXJPID-UHFFFAOYSA-N
XLogP-1.16
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
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

[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid (CID 168534349) is [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid is Cc1cc(C=NNC(N)=S)ccc1B(O)O.
What is the InChIKey of [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid?
The InChIKey is HOAKIGRQQXJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O2S/c1-6-4-7(5-12-13-9(11)16)2-3-8(6)10(14)15/h2-5,14-15H,1H3,(H3,11,13,16).
What are the key properties of [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid?
[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid has a molecular weight of 237.09 g/mol, XLogP of -1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 168534349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).