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

C14H17ClN4O3S — CID 2969067

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide
SMILESCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H17ClN4O3S/c1-2-13(20)16-14(23)18-7-5-17(6-8-18)12-4-3-10(19(21)22)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,20,23)
InChIKeyHFTVWNOYWXDWPI-UHFFFAOYSA-N
MW356.84 g/mol
LogP2.18
Rot. Bonds3

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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide (PubChem CID 2969067) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide
PubChem CID2969067
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide
SMILESCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H17ClN4O3S/c1-2-13(20)16-14(23)18-7-5-17(6-8-18)12-4-3-10(19(21)22)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,20,23)
InChIKeyHFTVWNOYWXDWPI-UHFFFAOYSA-N
XLogP2.18
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide (CID 2969067) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide is CCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide?
The InChIKey is HFTVWNOYWXDWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c1-2-13(20)16-14(23)18-7-5-17(6-8-18)12-4-3-10(19(21)22)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,20,23).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]propanamide has a molecular weight of 356.84 g/mol, XLogP of 2.18, 3 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]propanamide is sourced from PubChem (CID 2969067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).