ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate

C16H24N4O2S — CID 23827878

IUPACethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-4-22-16(21)20-11-9-19(10-12-20)15(23)17-13-5-7-14(8-6-13)18(2)3/h5-8H,4,9-12H2,1-3H3,(H,17,23)
InChIKeyDZQNPVRNRZDRFV-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.22
Rot. Bonds3

About ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 23827878) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID23827878
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Nameethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-4-22-16(21)20-11-9-19(10-12-20)15(23)17-13-5-7-14(8-6-13)18(2)3/h5-8H,4,9-12H2,1-3H3,(H,17,23)
InChIKeyDZQNPVRNRZDRFV-UHFFFAOYSA-N
XLogP2.22
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
ethyl 4-[3-[4-(dimethylamino)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028878
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
N-[4-(dimethylamino)phenyl]-4-ethylpiperazine-1-carboxamide
CID 108894833
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-[4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate (CID 23827878) is ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is DZQNPVRNRZDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-4-22-16(21)20-11-9-19(10-12-20)15(23)17-13-5-7-14(8-6-13)18(2)3/h5-8H,4,9-12H2,1-3H3,(H,17,23).
What are the key properties of ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 23827878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).