4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide

C18H21N5O2S — CID 5464102

💊View drug profile → amocarzine
IUPAC4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
InChIKeyUFLRJROFPAGRPN-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.28
Rot. Bonds4

About 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide

4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide (PubChem CID 5464102) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
PubChem CID5464102
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
InChIKeyUFLRJROFPAGRPN-UHFFFAOYSA-N
XLogP3.28
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.28
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'}

Analyze 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
Mls001183678
CID 4011831
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
Mls002637714
CID 3006143
1,4-Bis(4-nitrophenyl)piperazine
CID 85353
4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide
CID 2956655
N-(3-nitrophenyl)-4-phenylpiperazine-1-carboxamide
CID 2984447
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-phenyl)-thiourea
CID 10023810
N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 2908329
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide (CID 5464102) is 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide?
The InChIKey is UFLRJROFPAGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26).
What are the key properties of 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide?
4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide has a molecular weight of 371.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 5464102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).