N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

C16H16N4O3S2 — CID 2893761

IUPACN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1
InChIInChI=1S/C16H16N4O3S2/c21-15(14-2-1-11-25-14)17-16(24)19-9-7-18(8-10-19)12-3-5-13(6-4-12)20(22)23/h1-6,11H,7-10H2,(H,17,21,24)
InChIKeyDKGMTBRAMYBFNZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.49
Rot. Bonds3

About N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (PubChem CID 2893761) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
PubChem CID2893761
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1
InChIInChI=1S/C16H16N4O3S2/c21-15(14-2-1-11-25-14)17-16(24)19-9-7-18(8-10-19)12-3-5-13(6-4-12)20(22)23/h1-6,11H,7-10H2,(H,17,21,24)
InChIKeyDKGMTBRAMYBFNZ-UHFFFAOYSA-N
XLogP2.49
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-((4-morpholinophenyl)carbamothioyl)thiophene-2-carboxamide
CID 718042
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 2894113
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 729935
N-({[2-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 889832
N-[({4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}amino)carbonothioyl]butanamide
CID 1257587
3-methyl-N-((4-(4-(thiophene-2-carbonyl)piperazin-1-yl)phenyl)carbamothioyl)butanamide
CID 1397552
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1616060
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 2219044

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (CID 2893761) is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1.
What is the InChIKey of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The InChIKey is DKGMTBRAMYBFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c21-15(14-2-1-11-25-14)17-16(24)19-9-7-18(8-10-19)12-3-5-13(6-4-12)20(22)23/h1-6,11H,7-10H2,(H,17,21,24).
What are the key properties of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2893761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).