N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

C18H20N4O3S2 — CID 43076993

IUPACN-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1C
InChIInChI=1S/C18H20N4O3S2/c1-12-3-4-14(11-13(12)2)19-18(26)21-9-7-20(8-10-21)17(23)15-5-6-16(27-15)22(24)25/h3-6,11H,7-10H2,1-2H3,(H,19,26)
InChIKeyJMWFTHAEFZCIOS-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.43
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 43076993) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID43076993
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1C
InChIInChI=1S/C18H20N4O3S2/c1-12-3-4-14(11-13(12)2)19-18(26)21-9-7-20(8-10-21)17(23)15-5-6-16(27-15)22(24)25/h3-6,11H,7-10H2,1-2H3,(H,19,26)
InChIKeyJMWFTHAEFZCIOS-UHFFFAOYSA-N
XLogP3.43
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.43
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

4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076998
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-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46464795
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (CID 43076993) is N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is JMWFTHAEFZCIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-12-3-4-14(11-13(12)2)19-18(26)21-9-7-20(8-10-21)17(23)15-5-6-16(27-15)22(24)25/h3-6,11H,7-10H2,1-2H3,(H,19,26).
What are the key properties of N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 404.52 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).