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

C19H22N4O3S2 — CID 43076987

IUPAC4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(2)14-3-5-15(6-4-14)20-19(27)22-11-9-21(10-12-22)18(24)16-7-8-17(28-16)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,27)
InChIKeyLRBWFPMZXFMDID-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.93
Rot. Bonds4

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

4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 43076987) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID43076987
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(2)14-3-5-15(6-4-14)20-19(27)22-11-9-21(10-12-22)18(24)16-7-8-17(28-16)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,27)
InChIKeyLRBWFPMZXFMDID-UHFFFAOYSA-N
XLogP3.93
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.93
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-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076998
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394
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
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
(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-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 46456224

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 43076987) is 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is LRBWFPMZXFMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-13(2)14-3-5-15(6-4-14)20-19(27)22-11-9-21(10-12-22)18(24)16-7-8-17(28-16)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,27).
What are the key properties of 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 418.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43076987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).