N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide

C15H20N4O3S — CID 2901240

IUPACN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide
SMILESCCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H20N4O3S/c1-2-3-14(20)16-15(23)18-10-8-17(9-11-18)12-4-6-13(7-5-12)19(21)22/h4-7H,2-3,8-11H2,1H3,(H,16,20,23)
InChIKeyFVKYDVOXMWMSIC-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.92
Rot. Bonds4

About N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide (PubChem CID 2901240) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide
PubChem CID2901240
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC NameN-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide
SMILESCCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H20N4O3S/c1-2-3-14(20)16-15(23)18-10-8-17(9-11-18)12-4-6-13(7-5-12)19(21)22/h4-7H,2-3,8-11H2,1H3,(H,16,20,23)
InChIKeyFVKYDVOXMWMSIC-UHFFFAOYSA-N
XLogP1.92
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Amocarzine
CID 5464102
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide
CID 2956655
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
1-(4-Nitrophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783008
4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2897332
1-Piperidineacetanilide, 4'-nitro-
CID 217266
4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide
CID 2909909
N-cyclohexyl-4-(4-nitrophenyl)-1-piperazinecarbothioamide
CID 2907665
1,1-Diethyl-3-(4-nitrophenyl)thiourea
CID 2908593
N-(3-methoxypropyl)-4-(4-nitrophenyl)-1-piperazinecarbothioamide
CID 2957700

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide?
The IUPAC name of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide (CID 2901240) is N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide?
The canonical SMILES for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide is CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide?
The InChIKey is FVKYDVOXMWMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-2-3-14(20)16-15(23)18-10-8-17(9-11-18)12-4-6-13(7-5-12)19(21)22/h4-7H,2-3,8-11H2,1H3,(H,16,20,23).
What are the key properties of N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide?
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide has a molecular weight of 336.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]butanamide is sourced from PubChem (CID 2901240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).