N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide

C19H26N4OS — CID 23771135

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
SMILESCc1c(NC(=S)N2CCCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4OS/c1-15-17(20-19(25)22-13-9-4-3-5-10-14-22)18(24)23(21(15)2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,20,25)
InChIKeyMFKDWQJKXXGPNA-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.45
Rot. Bonds2

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide (PubChem CID 23771135) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
PubChem CID23771135
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
SMILESCc1c(NC(=S)N2CCCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4OS/c1-15-17(20-19(25)22-13-9-4-3-5-10-14-22)18(24)23(21(15)2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,20,25)
InChIKeyMFKDWQJKXXGPNA-UHFFFAOYSA-N
XLogP3.45
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 23906713
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902509
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 22110859
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
cyclohexyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844248
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]cyclohexyl]acetamide
CID 23853815
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide (CID 23771135) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide is Cc1c(NC(=S)N2CCCCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide?
The InChIKey is MFKDWQJKXXGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-15-17(20-19(25)22-13-9-4-3-5-10-14-22)18(24)23(21(15)2)16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,20,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide has a molecular weight of 358.51 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide is sourced from PubChem (CID 23771135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).