tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate

C17H26N4O2S — CID 53273933

IUPACtert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate
SMILESCc1ccccc1NC(=S)NN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N4O2S/c1-13-7-5-6-8-14(13)18-15(24)19-21-11-9-20(10-12-21)16(22)23-17(2,3)4/h5-8H,9-12H2,1-4H3,(H2,18,19,24)
InChIKeyQLARZZGSTZPNGH-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate

tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate (PubChem CID 53273933) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate
PubChem CID53273933
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate
SMILESCc1ccccc1NC(=S)NN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N4O2S/c1-13-7-5-6-8-14(13)18-15(24)19-21-11-9-20(10-12-21)16(22)23-17(2,3)4/h5-8H,9-12H2,1-4H3,(H2,18,19,24)
InChIKeyQLARZZGSTZPNGH-UHFFFAOYSA-N
XLogP2.75
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.75
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

tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47041677
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
CID 70088810
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196540
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate
CID 156739186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate (CID 53273933) is tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate is Cc1ccccc1NC(=S)NN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate?
The InChIKey is QLARZZGSTZPNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13-7-5-6-8-14(13)18-15(24)19-21-11-9-20(10-12-21)16(22)23-17(2,3)4/h5-8H,9-12H2,1-4H3,(H2,18,19,24).
What are the key properties of tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate?
tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate has a molecular weight of 350.49 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate is sourced from PubChem (CID 53273933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).