N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C15H12N4O2S2 — CID 135773271

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C15H12N4O2S2/c1-8-2-5-13(20)12(6-8)16-15(22)17-14(21)9-3-4-10-11(7-9)19-23-18-10/h2-7,20H,1H3,(H2,16,17,21,22)
InChIKeyPAPKRLOYLQMSKF-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.83
Rot. Bonds2

About N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 135773271) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID135773271
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C15H12N4O2S2/c1-8-2-5-13(20)12(6-8)16-15(22)17-14(21)9-3-4-10-11(7-9)19-23-18-10/h2-7,20H,1H3,(H2,16,17,21,22)
InChIKeyPAPKRLOYLQMSKF-UHFFFAOYSA-N
XLogP2.83
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313864
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098774
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17336078
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 135773271) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(O)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is PAPKRLOYLQMSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-8-2-5-13(20)12(6-8)16-15(22)17-14(21)9-3-4-10-11(7-9)19-23-18-10/h2-7,20H,1H3,(H2,16,17,21,22).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 135773271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).