N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C23H28N4O3S — CID 17103390

IUPACN-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCC(C)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H28N4O3S/c1-3-16(2)17-7-10-19(11-8-17)24-23(31)25-22(28)18-9-12-20(21(15-18)27(29)30)26-13-5-4-6-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,24,25,28,31)
InChIKeyNGHGOFKRACKFPD-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.23
Rot. Bonds6

About N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17103390) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID17103390
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCC(C)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H28N4O3S/c1-3-16(2)17-7-10-19(11-8-17)24-23(31)25-22(28)18-9-12-20(21(15-18)27(29)30)26-13-5-4-6-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,24,25,28,31)
InChIKeyNGHGOFKRACKFPD-UHFFFAOYSA-N
XLogP5.23
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 124542262
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317657
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17317523
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17103451
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17103390) is N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is CCC(C)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is NGHGOFKRACKFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-16(2)17-7-10-19(11-8-17)24-23(31)25-22(28)18-9-12-20(21(15-18)27(29)30)26-13-5-4-6-14-26/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,24,25,28,31).
What are the key properties of N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 440.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).