[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid

C10H14BN3O3S — CID 168535099

IUPAC[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
SMILESCCOc1ccc(B(O)O)cc1C=NNC(N)=S
InChIInChI=1S/C10H14BN3O3S/c1-2-17-9-4-3-8(11(15)16)5-7(9)6-13-14-10(12)18/h3-6,15-16H,2H2,1H3,(H3,12,14,18)
InChIKeyJJMSWFMBXUZFHM-UHFFFAOYSA-N
MW267.12 g/mol
LogP-1.07
Rot. Bonds5

About [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid

[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid (PubChem CID 168535099) has the molecular formula C10H14BN3O3S and a molecular weight of 267.12 g/mol. Its IUPAC name is [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
PubChem CID168535099
Molecular FormulaC10H14BN3O3S
Molecular Weight267.12 g/mol
Exact Mass267.08
IUPAC Name[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
SMILESCCOc1ccc(B(O)O)cc1C=NNC(N)=S
InChIInChI=1S/C10H14BN3O3S/c1-2-17-9-4-3-8(11(15)16)5-7(9)6-13-14-10(12)18/h3-6,15-16H,2H2,1H3,(H3,12,14,18)
InChIKeyJJMSWFMBXUZFHM-UHFFFAOYSA-N
XLogP-1.07
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536005
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168535289
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029

Frequently Asked Questions

What is the IUPAC name of [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid?
The IUPAC name of [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid (CID 168535099) is [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid.
What is the SMILES notation for [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid?
The canonical SMILES for [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid is CCOc1ccc(B(O)O)cc1C=NNC(N)=S.
What is the InChIKey of [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid?
The InChIKey is JJMSWFMBXUZFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BN3O3S/c1-2-17-9-4-3-8(11(15)16)5-7(9)6-13-14-10(12)18/h3-6,15-16H,2H2,1H3,(H3,12,14,18).
What are the key properties of [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid?
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid has a molecular weight of 267.12 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid is sourced from PubChem (CID 168535099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).