tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate

C18H27N3O2S — CID 155539086

IUPACtert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-13-6-8-15(9-7-13)19-16(24)21-11-10-20(12-14(21)2)17(22)23-18(3,4)5/h6-9,14H,10-12H2,1-5H3,(H,19,24)
InChIKeyYNIVSCUVOJGLQU-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate

tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 155539086) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID155539086
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C18H27N3O2S/c1-13-6-8-15(9-7-13)19-16(24)21-11-10-20(12-14(21)2)17(22)23-18(3,4)5/h6-9,14H,10-12H2,1-5H3,(H,19,24)
InChIKeyYNIVSCUVOJGLQU-UHFFFAOYSA-N
XLogP3.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Shi-5
CID 2815734
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
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Ethyl 4-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396004
tert-butyl 4-(4-isopropylanilino)tetrahydro-1(2H)-pyridinecarboxylate
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4-(4-Methylphenyl)-N-phenyl-1-piperazinecarbothioamide
CID 764351
Ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2193150
Ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2468648
N-(3,4-dimethylphenyl)-N-ethyl-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
CID 4388614
N-(4-methylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4388618
N-(4-isopropylphenyl)-2-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetamide
CID 4685800
N-(4-ethylphenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6466423
N-cyclohexyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 6469954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 155539086) is tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate is Cc1ccc(NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1.
What is the InChIKey of tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is YNIVSCUVOJGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-6-8-15(9-7-13)19-16(24)21-11-10-20(12-14(21)2)17(22)23-18(3,4)5/h6-9,14H,10-12H2,1-5H3,(H,19,24).
What are the key properties of tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate?
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 155539086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).