N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide

C28H23ClN4O4S — CID 54401142

IUPACN-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC(=S)Nc3ccc(CC(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3)ccc2c1C
InChIInChI=1S/C28H23ClN4O4S/c1-16-3-6-19-14-20(7-11-23(19)17(16)2)27(35)32-28(38)30-21-8-4-18(5-9-21)13-26(34)31-25-12-10-22(33(36)37)15-24(25)29/h3-12,14-15H,13H2,1-2H3,(H,31,34)(H2,30,32,35,38)
InChIKeyWLYDYSWHQUWHMV-UHFFFAOYSA-N
MW547.04 g/mol
LogP6.33
Rot. Bonds6

About N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide

N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide (PubChem CID 54401142) has the molecular formula C28H23ClN4O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide
PubChem CID54401142
Molecular FormulaC28H23ClN4O4S
Molecular Weight547.04 g/mol
Exact Mass546.11
IUPAC NameN-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC(=S)Nc3ccc(CC(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3)ccc2c1C
InChIInChI=1S/C28H23ClN4O4S/c1-16-3-6-19-14-20(7-11-23(19)17(16)2)27(35)32-28(38)30-21-8-4-18(5-9-21)13-26(34)31-25-12-10-22(33(36)37)15-24(25)29/h3-12,14-15H,13H2,1-2H3,(H,31,34)(H2,30,32,35,38)
InChIKeyWLYDYSWHQUWHMV-UHFFFAOYSA-N
XLogP6.33
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 56.33
H-Bond Donors ≤ 53
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-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
CID 59937378
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide?
The IUPAC name of N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide (CID 54401142) is N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide is Cc1ccc2cc(C(=O)NC(=S)Nc3ccc(CC(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3)ccc2c1C.
What is the InChIKey of N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide?
The InChIKey is WLYDYSWHQUWHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O4S/c1-16-3-6-19-14-20(7-11-23(19)17(16)2)27(35)32-28(38)30-21-8-4-18(5-9-21)13-26(34)31-25-12-10-22(33(36)37)15-24(25)29/h3-12,14-15H,13H2,1-2H3,(H,31,34)(H2,30,32,35,38).
What are the key properties of N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide?
N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide has a molecular weight of 547.04 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide is sourced from PubChem (CID 54401142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).