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

C18H20N4O4S2 — CID 43076998

IUPACN-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C18H20N4O4S2/c1-2-26-14-5-3-13(4-6-14)19-18(27)21-11-9-20(10-12-21)17(23)15-7-8-16(28-15)22(24)25/h3-8H,2,9-12H2,1H3,(H,19,27)
InChIKeyOXSYHFBFYZJBEV-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.21
Rot. Bonds5

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

N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 43076998) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID43076998
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C18H20N4O4S2/c1-2-26-14-5-3-13(4-6-14)19-18(27)21-11-9-20(10-12-21)17(23)15-7-8-16(28-15)22(24)25/h3-8H,2,9-12H2,1H3,(H,19,27)
InChIKeyOXSYHFBFYZJBEV-UHFFFAOYSA-N
XLogP3.21
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
CID 8615655
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (CID 43076998) is N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is OXSYHFBFYZJBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-2-26-14-5-3-13(4-6-14)19-18(27)21-11-9-20(10-12-21)17(23)15-7-8-16(28-15)22(24)25/h3-8H,2,9-12H2,1H3,(H,19,27).
What are the key properties of N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 420.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43076998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).