4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide

C16H19N3O2S — CID 17270256

IUPAC4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
SMILESCc1cc(=O)oc2cc(NC(=S)N3CCN(C)CC3)ccc12
InChIInChI=1S/C16H19N3O2S/c1-11-9-15(20)21-14-10-12(3-4-13(11)14)17-16(22)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3,(H,17,22)
InChIKeyGYNUOJIJNNKRBU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.05
Rot. Bonds1

About 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide

4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide (PubChem CID 17270256) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
PubChem CID17270256
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
SMILESCc1cc(=O)oc2cc(NC(=S)N3CCN(C)CC3)ccc12
InChIInChI=1S/C16H19N3O2S/c1-11-9-15(20)21-14-10-12(3-4-13(11)14)17-16(22)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3,(H,17,22)
InChIKeyGYNUOJIJNNKRBU-UHFFFAOYSA-N
XLogP2.05
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-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-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
4-(2,5-dimethylfuran-3-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 47050835
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
N-(4-methyl-2-oxochromen-7-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 118780195
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
4-[(1-methylimidazol-2-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 118792501
N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide (CID 17270256) is 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide is Cc1cc(=O)oc2cc(NC(=S)N3CCN(C)CC3)ccc12.
What is the InChIKey of 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide?
The InChIKey is GYNUOJIJNNKRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-9-15(20)21-14-10-12(3-4-13(11)14)17-16(22)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3,(H,17,22).
What are the key properties of 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide?
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide has a molecular weight of 317.41 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 17270256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).