N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide

C13H11N5OS2 — CID 139069208

IUPACN-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide
SMILESCSc1n[nH]c(NC(=S)NC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C13H11N5OS2/c1-21-12-9(7-14)10(17-18-12)15-13(20)16-11(19)8-5-3-2-4-6-8/h2-6H,1H3,(H3,15,16,17,18,19,20)
InChIKeyAZDFRWPZYJPMEL-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.13
Rot. Bonds3

About N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide

N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide (PubChem CID 139069208) has the molecular formula C13H11N5OS2 and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide
PubChem CID139069208
Molecular FormulaC13H11N5OS2
Molecular Weight317.40 g/mol
Exact Mass317.04
IUPAC NameN-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide
SMILESCSc1n[nH]c(NC(=S)NC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C13H11N5OS2/c1-21-12-9(7-14)10(17-18-12)15-13(20)16-11(19)8-5-3-2-4-6-8/h2-6H,1H3,(H3,15,16,17,18,19,20)
InChIKeyAZDFRWPZYJPMEL-UHFFFAOYSA-N
XLogP2.13
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704496
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704507
N-(4-cyano-3-ethylsulfanyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704581
N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704894
5-amino-1-benzoyl-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
CID 1235318
N-(5-amino-4-cyano-1H-pyrazol-3-yl)benzamide
CID 166593592
5-benzamido-3-pentylsulfanyl-1H-pyrazole-4-carboxamide
CID 53883015
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-2-methylbenzamide
CID 1704497
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbenzamide
CID 1704498
4-tert-butyl-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704499
2-bromo-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704500
3-chloro-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704501

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide (CID 139069208) is N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide is CSc1n[nH]c(NC(=S)NC(=O)c2ccccc2)c1C#N.
What is the InChIKey of N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is AZDFRWPZYJPMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS2/c1-21-12-9(7-14)10(17-18-12)15-13(20)16-11(19)8-5-3-2-4-6-8/h2-6H,1H3,(H3,15,16,17,18,19,20).
What are the key properties of N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide?
N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 317.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 139069208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).