[4-(carbamothioylamino)phenyl]boronic acid

C7H9BN2O2S — CID 169356060

IUPAC[4-(carbamothioylamino)phenyl]boronic acid
SMILESNC(=S)Nc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BN2O2S/c9-7(13)10-6-3-1-5(2-4-6)8(11)12/h1-4,11-12H,(H3,9,10,13)
InChIKeyDFNQPGDGVBVAHD-UHFFFAOYSA-N
MW196.04 g/mol
LogP-0.98
Rot. Bonds2

About [4-(carbamothioylamino)phenyl]boronic acid

[4-(carbamothioylamino)phenyl]boronic acid (PubChem CID 169356060) has the molecular formula C7H9BN2O2S and a molecular weight of 196.04 g/mol. Its IUPAC name is [4-(carbamothioylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(carbamothioylamino)phenyl]boronic acid
PubChem CID169356060
Molecular FormulaC7H9BN2O2S
Molecular Weight196.04 g/mol
Exact Mass196.05
IUPAC Name[4-(carbamothioylamino)phenyl]boronic acid
SMILESNC(=S)Nc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BN2O2S/c9-7(13)10-6-3-1-5(2-4-6)8(11)12/h1-4,11-12H,(H3,9,10,13)
InChIKeyDFNQPGDGVBVAHD-UHFFFAOYSA-N
XLogP-0.98
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

sodium;hydride;phenylthiourea
CID 174376840
[4-(3-hydroxyprop-1-enyl)phenyl]thiourea
CID 169453603
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
(4-pyrimidin-2-ylphenyl)thiourea
CID 169356507
[4-(1-phenylethenyl)phenyl]thiourea
CID 169359445
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022
[4-(3-hydroxyprop-1-ynyl)phenyl]thiourea
CID 169485261
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067
(3-amino-4-bromophenyl)thiourea
CID 91875495
2-[4-(carbamothioylamino)phenyl]propanoic acid
CID 87347956
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
[4-(2-cyanoethenyl)phenyl]thiourea
CID 169483738

Frequently Asked Questions

What is the IUPAC name of [4-(carbamothioylamino)phenyl]boronic acid?
The IUPAC name of [4-(carbamothioylamino)phenyl]boronic acid (CID 169356060) is [4-(carbamothioylamino)phenyl]boronic acid.
What is the SMILES notation for [4-(carbamothioylamino)phenyl]boronic acid?
The canonical SMILES for [4-(carbamothioylamino)phenyl]boronic acid is NC(=S)Nc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(carbamothioylamino)phenyl]boronic acid?
The InChIKey is DFNQPGDGVBVAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O2S/c9-7(13)10-6-3-1-5(2-4-6)8(11)12/h1-4,11-12H,(H3,9,10,13).
What are the key properties of [4-(carbamothioylamino)phenyl]boronic acid?
[4-(carbamothioylamino)phenyl]boronic acid has a molecular weight of 196.04 g/mol, XLogP of -0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamothioylamino)phenyl]boronic acid is sourced from PubChem (CID 169356060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).