N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

C12H16N4O3S2 — CID 43077005

IUPACN-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-7-5-14(6-8-15)11(17)9-3-4-10(21-9)16(18)19/h3-4H,2,5-8H2,1H3,(H,13,20)
InChIKeyVDKSTKBWMIEGPH-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.31
Rot. Bonds3

About N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 43077005) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID43077005
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC NameN-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-7-5-14(6-8-15)11(17)9-3-4-10(21-9)16(18)19/h3-4H,2,5-8H2,1H3,(H,13,20)
InChIKeyVDKSTKBWMIEGPH-UHFFFAOYSA-N
XLogP1.31
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076998
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 46456024
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 86894253
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (CID 43077005) is N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is CCNC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is VDKSTKBWMIEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-2-13-12(20)15-7-5-14(6-8-15)11(17)9-3-4-10(21-9)16(18)19/h3-4H,2,5-8H2,1H3,(H,13,20).
What are the key properties of N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 328.42 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43077005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).