4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid

C25H24ClN5O4S — CID 177332693

IUPAC4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1Cl
InChIInChI=1S/C25H24ClN5O4S/c26-21-14-18(6-8-20(21)24(32)33)28-25(36)30-12-10-29(11-13-30)19-7-9-23(31(34)35)22(15-19)27-16-17-4-2-1-3-5-17/h1-9,14-15,27H,10-13,16H2,(H,28,36)(H,32,33)
InChIKeyKHHFSSWANINTLT-UHFFFAOYSA-N
MW526.02 g/mol
LogP5.08
Rot. Bonds7

About 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid

4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid (PubChem CID 177332693) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
PubChem CID177332693
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1Cl
InChIInChI=1S/C25H24ClN5O4S/c26-21-14-18(6-8-20(21)24(32)33)28-25(36)30-12-10-29(11-13-30)19-7-9-23(31(34)35)22(15-19)27-16-17-4-2-1-3-5-17/h1-9,14-15,27H,10-13,16H2,(H,28,36)(H,32,33)
InChIKeyKHHFSSWANINTLT-UHFFFAOYSA-N
XLogP5.08
TPSA110.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332603
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 151963831
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid (CID 177332693) is 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid is O=C(O)c1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1Cl.
What is the InChIKey of 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid?
The InChIKey is KHHFSSWANINTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c26-21-14-18(6-8-20(21)24(32)33)28-25(36)30-12-10-29(11-13-30)19-7-9-23(31(34)35)22(15-19)27-16-17-4-2-1-3-5-17/h1-9,14-15,27H,10-13,16H2,(H,28,36)(H,32,33).
What are the key properties of 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid?
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid has a molecular weight of 526.02 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 177332693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).