CID 89367522

C19H14BN3O2S — CID 89367522

IUPAC—
SMILES[B]c1cnc(NC(=S)NC(=O)c2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C19H14BN3O2S/c20-14-11-16(25-15-9-5-2-6-10-15)17(21-12-14)22-19(26)23-18(24)13-7-3-1-4-8-13/h1-12H,(H2,21,22,23,24,26)
InChIKeyQNGHYCOMPMIRMK-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.79
Rot. Bonds4

About CID 89367522

CID 89367522 (PubChem CID 89367522) has the molecular formula C19H14BN3O2S and a molecular weight of 359.22 g/mol.

Molecular Properties

Compound NameCID 89367522
PubChem CID89367522
Molecular FormulaC19H14BN3O2S
Molecular Weight359.22 g/mol
Exact Mass359.09
IUPAC Name—
SMILES[B]c1cnc(NC(=S)NC(=O)c2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C19H14BN3O2S/c20-14-11-16(25-15-9-5-2-6-10-15)17(21-12-14)22-19(26)23-18(24)13-7-3-1-4-8-13/h1-12H,(H2,21,22,23,24,26)
InChIKeyQNGHYCOMPMIRMK-UHFFFAOYSA-N
XLogP2.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3-methoxypyrazin-2-yl)carbamothioyl]benzamide
CID 14460673
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
CID 21216525
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
CID 54016181
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 126619395
6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700786

Frequently Asked Questions

What is the IUPAC name of CID 89367522?
The IUPAC name of CID 89367522 (CID 89367522) is not available.
What is the SMILES notation for CID 89367522?
The canonical SMILES for CID 89367522 is [B]c1cnc(NC(=S)NC(=O)c2ccccc2)c(Oc2ccccc2)c1.
What is the InChIKey of CID 89367522?
The InChIKey is QNGHYCOMPMIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BN3O2S/c20-14-11-16(25-15-9-5-2-6-10-15)17(21-12-14)22-19(26)23-18(24)13-7-3-1-4-8-13/h1-12H,(H2,21,22,23,24,26).
What are the key properties of CID 89367522?
CID 89367522 has a molecular weight of 359.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89367522 is sourced from PubChem (CID 89367522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).