N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide

C15H22N4OS — CID 63608633

IUPACN-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)Nc2ccc(C(N)=S)cc2)CCN1C
InChIInChI=1S/C15H22N4OS/c1-11-9-19(8-7-18(11)2)10-14(20)17-13-5-3-12(4-6-13)15(16)21/h3-6,11H,7-10H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyZGKIDIYXAWMYDE-UHFFFAOYSA-N
MW306.44 g/mol
LogP0.90
Rot. Bonds4

About N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide

N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide (PubChem CID 63608633) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide
PubChem CID63608633
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC NameN-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)Nc2ccc(C(N)=S)cc2)CCN1C
InChIInChI=1S/C15H22N4OS/c1-11-9-19(8-7-18(11)2)10-14(20)17-13-5-3-12(4-6-13)15(16)21/h3-6,11H,7-10H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyZGKIDIYXAWMYDE-UHFFFAOYSA-N
XLogP0.90
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioylphenyl)-2-(3-ethylpiperidin-1-yl)acetamide
CID 43584521
N-(4-carbamothioylphenyl)-2-(2-ethylmorpholin-4-yl)acetamide
CID 43562692
N-(4-carbamothioylphenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 60973340
N-(4-carbamothioylphenyl)-2-(2,3-dimethylpiperidin-1-yl)acetamide
CID 62125001
N-(4-carbamothioylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 29046567
2-[4-[2-(4-acetamidoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]-N-(4-acetamidophenyl)acetamide
CID 55627394
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026144
N-(4-acetylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 6914795
N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
CID 103533739
N-(4-aminophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 16779145
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide (CID 63608633) is N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide is CC1CN(CC(=O)Nc2ccc(C(N)=S)cc2)CCN1C.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide?
The InChIKey is ZGKIDIYXAWMYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-11-9-19(8-7-18(11)2)10-14(20)17-13-5-3-12(4-6-13)15(16)21/h3-6,11H,7-10H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide?
N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide has a molecular weight of 306.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 63608633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).