N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide

C16H21ClN4O3S — CID 3463345

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-11(2)9-15(22)18-16(25)20-7-5-19(6-8-20)14-4-3-12(21(23)24)10-13(14)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,22,25)
InChIKeyWZGGLUQLQCFCGG-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.82
Rot. Bonds4

About N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide (PubChem CID 3463345) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
PubChem CID3463345
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-11(2)9-15(22)18-16(25)20-7-5-19(6-8-20)14-4-3-12(21(23)24)10-13(14)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,22,25)
InChIKeyWZGGLUQLQCFCGG-UHFFFAOYSA-N
XLogP2.82
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.82
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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
CID 4218156
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
CID 2898493
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide (CID 3463345) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide?
The InChIKey is WZGGLUQLQCFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-11(2)9-15(22)18-16(25)20-7-5-19(6-8-20)14-4-3-12(21(23)24)10-13(14)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,22,25).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide has a molecular weight of 384.89 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide is sourced from PubChem (CID 3463345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).