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

C21H25N3S — CID 100567914

IUPAC4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3S/c1-16-6-2-5-9-20(16)22-21(25)24-12-10-23(11-13-24)19-14-17-7-3-4-8-18(17)15-19/h2-9,19H,10-15H2,1H3,(H,22,25)
InChIKeyDGHVJFPLMFEVID-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.48
Rot. Bonds2

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

4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 100567914) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID100567914
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3S/c1-16-6-2-5-9-20(16)22-21(25)24-12-10-23(11-13-24)19-14-17-7-3-4-8-18(17)15-19/h2-9,19H,10-15H2,1H3,(H,22,25)
InChIKeyDGHVJFPLMFEVID-UHFFFAOYSA-N
XLogP3.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.48
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

1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 100567403
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide (CID 100567914) is 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is DGHVJFPLMFEVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-16-6-2-5-9-20(16)22-21(25)24-12-10-23(11-13-24)19-14-17-7-3-4-8-18(17)15-19/h2-9,19H,10-15H2,1H3,(H,22,25).
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 351.52 g/mol, XLogP of 3.48, 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-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 100567914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).