4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide

C22H27N3S — CID 100567403

IUPAC4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-16-11-17(2)13-20(12-16)23-22(26)25-9-7-24(8-10-25)21-14-18-5-3-4-6-19(18)15-21/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,23,26)
InChIKeyXUBZPHPLKSTRPL-UHFFFAOYSA-N
MW365.55 g/mol
LogP3.79
Rot. Bonds2

About 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide

4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 100567403) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID100567403
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-16-11-17(2)13-20(12-16)23-22(26)25-9-7-24(8-10-25)21-14-18-5-3-4-6-19(18)15-21/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,23,26)
InChIKeyXUBZPHPLKSTRPL-UHFFFAOYSA-N
XLogP3.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 100567914
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100568635
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 17388099
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437833
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide
CID 17322227

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide (CID 100567403) is 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)c1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is XUBZPHPLKSTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-16-11-17(2)13-20(12-16)23-22(26)25-9-7-24(8-10-25)21-14-18-5-3-4-6-19(18)15-21/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,23,26).
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 365.55 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 100567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).