methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

C16H25N3O2S2 — CID 1296008

IUPACmethyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1
InChIInChI=1S/C16H25N3O2S2/c1-4-6-18-7-9-19(10-8-18)16(22)17-14-13(15(20)21-3)11-12(5-2)23-14/h11H,4-10H2,1-3H3,(H,17,22)
InChIKeyNNGUSIWWZFGRLW-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.82
Rot. Bonds5

About methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 1296008) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID1296008
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Namemethyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1
InChIInChI=1S/C16H25N3O2S2/c1-4-6-18-7-9-19(10-8-18)16(22)17-14-13(15(20)21-3)11-12(5-2)23-14/h11H,4-10H2,1-3H3,(H,17,22)
InChIKeyNNGUSIWWZFGRLW-UHFFFAOYSA-N
XLogP2.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 1296008) is methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is CCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1.
What is the InChIKey of methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is NNGUSIWWZFGRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-4-6-18-7-9-19(10-8-18)16(22)17-14-13(15(20)21-3)11-12(5-2)23-14/h11H,4-10H2,1-3H3,(H,17,22).
What are the key properties of methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 355.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-propylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1296008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).