N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide

C17H23N5O4S — CID 5104311

IUPACN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
SMILESCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C17H23N5O4S/c1-13(23)18-17(27)21-6-4-19(5-7-21)14-2-3-15(22(24)25)16(12-14)20-8-10-26-11-9-20/h2-3,12H,4-11H2,1H3,(H,18,23,27)
InChIKeyYUFXTCSOLBQWSF-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.97
Rot. Bonds3

About N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide

N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide (PubChem CID 5104311) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
PubChem CID5104311
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC NameN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
SMILESCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C17H23N5O4S/c1-13(23)18-17(27)21-6-4-19(5-7-21)14-2-3-15(22(24)25)16(12-14)20-8-10-26-11-9-20/h2-3,12H,4-11H2,1H3,(H,18,23,27)
InChIKeyYUFXTCSOLBQWSF-UHFFFAOYSA-N
XLogP0.97
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 5156188
4-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3319012
3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 4041101
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 17314142
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 4268750

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The IUPAC name of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide (CID 5104311) is N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide.
What is the SMILES notation for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The canonical SMILES for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide is CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
The InChIKey is YUFXTCSOLBQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-13(23)18-17(27)21-6-4-19(5-7-21)14-2-3-15(22(24)25)16(12-14)20-8-10-26-11-9-20/h2-3,12H,4-11H2,1H3,(H,18,23,27).
What are the key properties of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide?
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide is sourced from PubChem (CID 5104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).